5a,6,6-trimethyl-2-nitro-4-phenyl-12H-indolo[2,1-b][1,3]benzoxazine

C24H22N2O3 — CID 102223161

IUPAC5a,6,6-trimethyl-2-nitro-4-phenyl-12H-indolo[2,1-b][1,3]benzoxazine
SMILESCC1(C)c2ccccc2N2Cc3cc([N+](=O)[O-])cc(-c4ccccc4)c3OC21C
InChIInChI=1S/C24H22N2O3/c1-23(2)20-11-7-8-12-21(20)25-15-17-13-18(26(27)28)14-19(16-9-5-4-6-10-16)22(17)29-24(23,25)3/h4-14H,15H2,1-3H3
InChIKeyIMGORJYSQUVPBT-UHFFFAOYSA-N
MW386.45 g/mol
LogP5.67
Rot. Bonds2

About 5a,6,6-trimethyl-2-nitro-4-phenyl-12H-indolo[2,1-b][1,3]benzoxazine

5a,6,6-trimethyl-2-nitro-4-phenyl-12H-indolo[2,1-b][1,3]benzoxazine (PubChem CID 102223161) has the molecular formula C24H22N2O3 and a molecular weight of 386.45 g/mol. Its IUPAC name is 5a,6,6-trimethyl-2-nitro-4-phenyl-12H-indolo[2,1-b][1,3]benzoxazine.

Molecular Properties

Compound Name5a,6,6-trimethyl-2-nitro-4-phenyl-12H-indolo[2,1-b][1,3]benzoxazine
PubChem CID102223161
Molecular FormulaC24H22N2O3
Molecular Weight386.45 g/mol
Exact Mass386.16
IUPAC Name5a,6,6-trimethyl-2-nitro-4-phenyl-12H-indolo[2,1-b][1,3]benzoxazine
SMILESCC1(C)c2ccccc2N2Cc3cc([N+](=O)[O-])cc(-c4ccccc4)c3OC21C
InChIInChI=1S/C24H22N2O3/c1-23(2)20-11-7-8-12-21(20)25-15-17-13-18(26(27)28)14-19(16-9-5-4-6-10-16)22(17)29-24(23,25)3/h4-14H,15H2,1-3H3
InChIKeyIMGORJYSQUVPBT-UHFFFAOYSA-N
XLogP5.67
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.45
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5a,6,6-trimethyl-2-nitro-8-[2-[4-(2-phenylethenyl)phenyl]ethenyl]-12H-indolo[2,1-b][1,3]benzoxazine
CID 90895737
(5aR)-5a,6,6,8-tetramethyl-2-nitro-12H-indolo[2,1-b][1,3]benzoxazine
CID 919364
4-[(E)-2-(4-methoxy-6,6-dimethyl-2-nitro-12H-indolo[2,1-b][1,3]benzoxazin-5a-yl)ethenyl]-N,N-dimethylaniline
CID 164669003
1-methyl-5-nitro-7-phenyl-2,3-dihydroindole
CID 163907775
17-nitro-6-phenyl-21-oxa-13-azapentacyclo[11.8.0.01,6.07,12.015,20]henicosa-7,9,11,15(20),16,18-hexaene
CID 102414874
1',3',3'-trimethyl-6-nitro-8-prop-2-enylspiro[3,4-dihydrochromene-2,2'-indole]
CID 15476333
5a,6,10b-trimethyl-2-nitro-11H-chromeno[2,3-b]indole
CID 139243709
1,1-dimethyl-6-nitro-4-phenyl-2H-naphthalene
CID 19034467
(2S)-8-bromo-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]
CID 6999379
(4-nitro-2-phenylphenyl)boronic acid
CID 150240507
1'-[[3,5-bis[(3',3'-dimethyl-8-methylsulfanyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3'-dimethyl-8-methylsulfanyl-6-nitrospiro[chromene-2,2'-indole]
CID 89044565
1'-[(4-fluorophenyl)methyl]-8-methoxy-3',3'-dimethyl-6-nitrospiro[3,4-dihydrochromene-2,2'-indole]
CID 70831321

Frequently Asked Questions

What is the IUPAC name of 5a,6,6-trimethyl-2-nitro-4-phenyl-12H-indolo[2,1-b][1,3]benzoxazine?
The IUPAC name of 5a,6,6-trimethyl-2-nitro-4-phenyl-12H-indolo[2,1-b][1,3]benzoxazine (CID 102223161) is 5a,6,6-trimethyl-2-nitro-4-phenyl-12H-indolo[2,1-b][1,3]benzoxazine.
What is the SMILES notation for 5a,6,6-trimethyl-2-nitro-4-phenyl-12H-indolo[2,1-b][1,3]benzoxazine?
The canonical SMILES for 5a,6,6-trimethyl-2-nitro-4-phenyl-12H-indolo[2,1-b][1,3]benzoxazine is CC1(C)c2ccccc2N2Cc3cc([N+](=O)[O-])cc(-c4ccccc4)c3OC21C.
What is the InChIKey of 5a,6,6-trimethyl-2-nitro-4-phenyl-12H-indolo[2,1-b][1,3]benzoxazine?
The InChIKey is IMGORJYSQUVPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O3/c1-23(2)20-11-7-8-12-21(20)25-15-17-13-18(26(27)28)14-19(16-9-5-4-6-10-16)22(17)29-24(23,25)3/h4-14H,15H2,1-3H3.
What are the key properties of 5a,6,6-trimethyl-2-nitro-4-phenyl-12H-indolo[2,1-b][1,3]benzoxazine?
5a,6,6-trimethyl-2-nitro-4-phenyl-12H-indolo[2,1-b][1,3]benzoxazine has a molecular weight of 386.45 g/mol, XLogP of 5.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5a,6,6-trimethyl-2-nitro-4-phenyl-12H-indolo[2,1-b][1,3]benzoxazine is sourced from PubChem (CID 102223161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).