(6S,6aR,10aR)-2-chloro-7-imino-10-methyl-6a-nitro-6,9-diphenyl-10,10a-dihydro-6H-benzo[c]chromene-8-carbonitrile

C27H20ClN3O3 — CID 71505033

IUPAC(6S,6aR,10aR)-2-chloro-7-imino-10-methyl-6a-nitro-6,9-diphenyl-10,10a-dihydro-6H-benzo[c]chromene-8-carbonitrile
SMILES[H]/N=C1\C(C#N)=C(c2ccccc2)C(C)[C@@H]2c3cc(Cl)ccc3O[C@@H](c3ccccc3)[C@]12[N+](=O)[O-]
InChIInChI=1S/C27H20ClN3O3/c1-16-23(17-8-4-2-5-9-17)21(15-29)25(30)27(31(32)33)24(16)20-14-19(28)12-13-22(20)34-26(27)18-10-6-3-7-11-18/h2-14,16,24,26,30H,1H3/b30-25+/t16?,24-,26+,27-/m1/s1
InChIKeyRSZZBQRCVGLUDB-SAYOZCHHSA-N
MW469.93 g/mol
LogP6.22
Rot. Bonds3

About (6S,6aR,10aR)-2-chloro-7-imino-10-methyl-6a-nitro-6,9-diphenyl-10,10a-dihydro-6H-benzo[c]chromene-8-carbonitrile

(6S,6aR,10aR)-2-chloro-7-imino-10-methyl-6a-nitro-6,9-diphenyl-10,10a-dihydro-6H-benzo[c]chromene-8-carbonitrile (PubChem CID 71505033) has the molecular formula C27H20ClN3O3 and a molecular weight of 469.93 g/mol. Its IUPAC name is (6S,6aR,10aR)-2-chloro-7-imino-10-methyl-6a-nitro-6,9-diphenyl-10,10a-dihydro-6H-benzo[c]chromene-8-carbonitrile.

Molecular Properties

Compound Name(6S,6aR,10aR)-2-chloro-7-imino-10-methyl-6a-nitro-6,9-diphenyl-10,10a-dihydro-6H-benzo[c]chromene-8-carbonitrile
PubChem CID71505033
Molecular FormulaC27H20ClN3O3
Molecular Weight469.93 g/mol
Exact Mass469.12
IUPAC Name(6S,6aR,10aR)-2-chloro-7-imino-10-methyl-6a-nitro-6,9-diphenyl-10,10a-dihydro-6H-benzo[c]chromene-8-carbonitrile
SMILES[H]/N=C1\C(C#N)=C(c2ccccc2)C(C)[C@@H]2c3cc(Cl)ccc3O[C@@H](c3ccccc3)[C@]12[N+](=O)[O-]
InChIInChI=1S/C27H20ClN3O3/c1-16-23(17-8-4-2-5-9-17)21(15-29)25(30)27(31(32)33)24(16)20-14-19(28)12-13-22(20)34-26(27)18-10-6-3-7-11-18/h2-14,16,24,26,30H,1H3/b30-25+/t16?,24-,26+,27-/m1/s1
InChIKeyRSZZBQRCVGLUDB-SAYOZCHHSA-N
XLogP6.22
TPSA100.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.93
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(6S,6aR,10aR)-7-imino-3-methoxy-10-methyl-6a-nitro-6,9-diphenyl-10,10a-dihydro-6H-benzo[c]chromene-8-carbonitrile
CID 71505226
(6S,6aR,10aR)-7-amino-6,9-bis(4-chlorophenyl)-10-methyl-6a-nitro-6,10a-dihydrobenzo[c]chromene-8-carbonitrile
CID 71503868
(6S,6aR,10aR)-7-amino-10-methyl-6-(4-methylphenyl)-6a-nitro-9-phenyl-6,10a-dihydrobenzo[c]chromene-8-carbonitrile
CID 71504659
(2R,3S,4R)-6-chloro-3-nitro-2-phenyl-3,4-dihydro-2H-chromen-4-ol
CID 99864902
(2R,3S,4S)-6-chloro-3-nitro-2-phenyl-3,4-dihydro-2H-chromen-4-ol
CID 99942157
(1R,3aS,4S,9bS)-4-(4-chlorophenyl)-1-methyl-3a-nitro-4,9b-dihydro-1H-chromeno[3,4-c]pyrazole
CID 10337523
(3aS,4R,9bS)-4-(4-chlorophenyl)-2-methyl-3a-nitro-4,9b-dihydro-1H-chromeno[4,3-d][1,2]oxazole
CID 124785457
(1S,9R,10R,11S)-4-bromo-11-(4-chlorophenyl)-10-nitro-9-phenyl-8-oxa-12,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene
CID 177479041
(8S)-8-(3-chlorophenyl)-6-imino-2-methyl-3,4,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 91896198
(4R)-6-chloro-4-(nitromethyl)-2-phenyl-4H-chromene-3-carbaldehyde
CID 134942698
N-[[(2S,4S)-6-chloro-4-phenyl-4H-1,3-benzodioxin-2-yl]methyl]propan-2-amine
CID 131882800
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CID 46946643

Frequently Asked Questions

What is the IUPAC name of (6S,6aR,10aR)-2-chloro-7-imino-10-methyl-6a-nitro-6,9-diphenyl-10,10a-dihydro-6H-benzo[c]chromene-8-carbonitrile?
The IUPAC name of (6S,6aR,10aR)-2-chloro-7-imino-10-methyl-6a-nitro-6,9-diphenyl-10,10a-dihydro-6H-benzo[c]chromene-8-carbonitrile (CID 71505033) is (6S,6aR,10aR)-2-chloro-7-imino-10-methyl-6a-nitro-6,9-diphenyl-10,10a-dihydro-6H-benzo[c]chromene-8-carbonitrile.
What is the SMILES notation for (6S,6aR,10aR)-2-chloro-7-imino-10-methyl-6a-nitro-6,9-diphenyl-10,10a-dihydro-6H-benzo[c]chromene-8-carbonitrile?
The canonical SMILES for (6S,6aR,10aR)-2-chloro-7-imino-10-methyl-6a-nitro-6,9-diphenyl-10,10a-dihydro-6H-benzo[c]chromene-8-carbonitrile is [H]/N=C1\C(C#N)=C(c2ccccc2)C(C)[C@@H]2c3cc(Cl)ccc3O[C@@H](c3ccccc3)[C@]12[N+](=O)[O-].
What is the InChIKey of (6S,6aR,10aR)-2-chloro-7-imino-10-methyl-6a-nitro-6,9-diphenyl-10,10a-dihydro-6H-benzo[c]chromene-8-carbonitrile?
The InChIKey is RSZZBQRCVGLUDB-SAYOZCHHSA-N. The full InChI is InChI=1S/C27H20ClN3O3/c1-16-23(17-8-4-2-5-9-17)21(15-29)25(30)27(31(32)33)24(16)20-14-19(28)12-13-22(20)34-26(27)18-10-6-3-7-11-18/h2-14,16,24,26,30H,1H3/b30-25+/t16?,24-,26+,27-/m1/s1.
What are the key properties of (6S,6aR,10aR)-2-chloro-7-imino-10-methyl-6a-nitro-6,9-diphenyl-10,10a-dihydro-6H-benzo[c]chromene-8-carbonitrile?
(6S,6aR,10aR)-2-chloro-7-imino-10-methyl-6a-nitro-6,9-diphenyl-10,10a-dihydro-6H-benzo[c]chromene-8-carbonitrile has a molecular weight of 469.93 g/mol, XLogP of 6.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,6aR,10aR)-2-chloro-7-imino-10-methyl-6a-nitro-6,9-diphenyl-10,10a-dihydro-6H-benzo[c]chromene-8-carbonitrile is sourced from PubChem (CID 71505033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).