2-amino-4,6-bis(4-chlorophenyl)-5-nitrocyclohex-2-ene-1,1,3-tricarbonitrile

C21H13Cl2N5O2 — CID 10950203

IUPAC2-amino-4,6-bis(4-chlorophenyl)-5-nitrocyclohex-2-ene-1,1,3-tricarbonitrile
SMILESN#CC1=C(N)C(C#N)(C#N)C(c2ccc(Cl)cc2)C([N+](=O)[O-])C1c1ccc(Cl)cc1
InChIInChI=1S/C21H13Cl2N5O2/c22-14-5-1-12(2-6-14)17-16(9-24)20(27)21(10-25,11-26)18(19(17)28(29)30)13-3-7-15(23)8-4-13/h1-8,17-19H,27H2
InChIKeyYKKOQNHYZKWNGQ-UHFFFAOYSA-N
MW438.27 g/mol
LogP4.29
Rot. Bonds3

About 2-amino-4,6-bis(4-chlorophenyl)-5-nitrocyclohex-2-ene-1,1,3-tricarbonitrile

2-amino-4,6-bis(4-chlorophenyl)-5-nitrocyclohex-2-ene-1,1,3-tricarbonitrile (PubChem CID 10950203) has the molecular formula C21H13Cl2N5O2 and a molecular weight of 438.27 g/mol. Its IUPAC name is 2-amino-4,6-bis(4-chlorophenyl)-5-nitrocyclohex-2-ene-1,1,3-tricarbonitrile.

Molecular Properties

Compound Name2-amino-4,6-bis(4-chlorophenyl)-5-nitrocyclohex-2-ene-1,1,3-tricarbonitrile
PubChem CID10950203
Molecular FormulaC21H13Cl2N5O2
Molecular Weight438.27 g/mol
Exact Mass437.04
IUPAC Name2-amino-4,6-bis(4-chlorophenyl)-5-nitrocyclohex-2-ene-1,1,3-tricarbonitrile
SMILESN#CC1=C(N)C(C#N)(C#N)C(c2ccc(Cl)cc2)C([N+](=O)[O-])C1c1ccc(Cl)cc1
InChIInChI=1S/C21H13Cl2N5O2/c22-14-5-1-12(2-6-14)17-16(9-24)20(27)21(10-25,11-26)18(19(17)28(29)30)13-3-7-15(23)8-4-13/h1-8,17-19H,27H2
InChIKeyYKKOQNHYZKWNGQ-UHFFFAOYSA-N
XLogP4.29
TPSA140.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.27
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_ene_amine_A(56)', '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

(4S,5S,6S)-2-amino-4,6-bis(4-methoxyphenyl)-5-nitrocyclohex-2-ene-1,1,3-tricarbonitrile
CID 102392328
(4S,5R)-2-amino-4,5-bis(4-methylphenyl)cyclopent-2-ene-1,1,3-tricarbonitrile
CID 102123342
(4R,5R)-2-amino-4,5-bis(1,3-benzodioxol-5-yl)cyclopent-2-ene-1,1,3-tricarbonitrile
CID 12033273
(4S,4aS)-2-amino-4-(4-nitrophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 682294
6-amino-8-(4-chlorophenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile
CID 3156163
(8R,8aS)-6-amino-8-(4-chlorophenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile
CID 51667347
(3R,4S)-6-amino-2-imino-4-(4-nitrophenyl)-3,4-dihydrothiopyran-3,5-dicarbonitrile
CID 7068825
dimethyl (3S,4S,5S)-2-amino-4,5-bis(4-chlorophenyl)-3-cyanocyclopentene-1,3-dicarboxylate
CID 11453600
2-amino-4-cyclopropyl-6-(3-nitrophenyl)cyclohex-2-ene-1,1,3-tricarbonitrile
CID 4117844
2-amino-4-(4-chloro-3-nitrophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 4631542
trans-(3S,5S)-3,5-bis(4-chlorophenyl)-4-nitrocyclohexan-1-one
CID 132570421
4-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 4190328

Frequently Asked Questions

What is the IUPAC name of 2-amino-4,6-bis(4-chlorophenyl)-5-nitrocyclohex-2-ene-1,1,3-tricarbonitrile?
The IUPAC name of 2-amino-4,6-bis(4-chlorophenyl)-5-nitrocyclohex-2-ene-1,1,3-tricarbonitrile (CID 10950203) is 2-amino-4,6-bis(4-chlorophenyl)-5-nitrocyclohex-2-ene-1,1,3-tricarbonitrile.
What is the SMILES notation for 2-amino-4,6-bis(4-chlorophenyl)-5-nitrocyclohex-2-ene-1,1,3-tricarbonitrile?
The canonical SMILES for 2-amino-4,6-bis(4-chlorophenyl)-5-nitrocyclohex-2-ene-1,1,3-tricarbonitrile is N#CC1=C(N)C(C#N)(C#N)C(c2ccc(Cl)cc2)C([N+](=O)[O-])C1c1ccc(Cl)cc1.
What is the InChIKey of 2-amino-4,6-bis(4-chlorophenyl)-5-nitrocyclohex-2-ene-1,1,3-tricarbonitrile?
The InChIKey is YKKOQNHYZKWNGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2N5O2/c22-14-5-1-12(2-6-14)17-16(9-24)20(27)21(10-25,11-26)18(19(17)28(29)30)13-3-7-15(23)8-4-13/h1-8,17-19H,27H2.
What are the key properties of 2-amino-4,6-bis(4-chlorophenyl)-5-nitrocyclohex-2-ene-1,1,3-tricarbonitrile?
2-amino-4,6-bis(4-chlorophenyl)-5-nitrocyclohex-2-ene-1,1,3-tricarbonitrile has a molecular weight of 438.27 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4,6-bis(4-chlorophenyl)-5-nitrocyclohex-2-ene-1,1,3-tricarbonitrile is sourced from PubChem (CID 10950203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).