2-(1-methoxy-9-methyl-6-nitrocarbazol-4-yl)acetonitrile

C16H13N3O3 — CID 68896300

IUPAC2-(1-methoxy-9-methyl-6-nitrocarbazol-4-yl)acetonitrile
SMILESCOc1ccc(CC#N)c2c3cc([N+](=O)[O-])ccc3n(C)c12
InChIInChI=1S/C16H13N3O3/c1-18-13-5-4-11(19(20)21)9-12(13)15-10(7-8-17)3-6-14(22-2)16(15)18/h3-6,9H,7H2,1-2H3
InChIKeyKLYJYYSHGOWFDJ-UHFFFAOYSA-N
MW295.30 g/mol
LogP3.31
Rot. Bonds3

About 2-(1-methoxy-9-methyl-6-nitrocarbazol-4-yl)acetonitrile

2-(1-methoxy-9-methyl-6-nitrocarbazol-4-yl)acetonitrile (PubChem CID 68896300) has the molecular formula C16H13N3O3 and a molecular weight of 295.30 g/mol. Its IUPAC name is 2-(1-methoxy-9-methyl-6-nitrocarbazol-4-yl)acetonitrile.

Molecular Properties

Compound Name2-(1-methoxy-9-methyl-6-nitrocarbazol-4-yl)acetonitrile
PubChem CID68896300
Molecular FormulaC16H13N3O3
Molecular Weight295.30 g/mol
Exact Mass295.10
IUPAC Name2-(1-methoxy-9-methyl-6-nitrocarbazol-4-yl)acetonitrile
SMILESCOc1ccc(CC#N)c2c3cc([N+](=O)[O-])ccc3n(C)c12
InChIInChI=1S/C16H13N3O3/c1-18-13-5-4-11(19(20)21)9-12(13)15-10(7-8-17)3-6-14(22-2)16(15)18/h3-6,9H,7H2,1-2H3
InChIKeyKLYJYYSHGOWFDJ-UHFFFAOYSA-N
XLogP3.31
TPSA81.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-methoxy-2,9-dimethyl-6-nitrocarbazole-4-carboxylic acid
CID 68882457
2-(2-methoxy-5-nitrophenoxy)acetonitrile
CID 8946731
2-(2,4-dinitrophenyl)acetonitrile
CID 5129344
2-(2,5-dimethoxy-4-nitrophenyl)acetonitrile
CID 91620311
1-(2,2-dimethylpropyl)-2-methoxy-4-nitrobenzene
CID 57080324
N-methoxy-1-(2-methoxy-5-nitrophenyl)methanamine
CID 60702867
9-methoxy-3,6-dinitrocarbazole
CID 155908521
2-(3-fluoro-2-methoxy-5-nitrophenyl)acetonitrile
CID 117299777
4-(2-methoxy-5-nitrophenyl)but-3-ynenitrile
CID 170475501
2-methoxy-5-nitro-N-[(2,3,4-trimethoxyphenyl)methyl]aniline
CID 831553
3-[ethyl-[(2-methoxy-5-nitrophenyl)methyl]amino]propanenitrile
CID 54992822
2-(4-methoxy-2-nitrophenyl)acetonitrile
CID 11183126

Frequently Asked Questions

What is the IUPAC name of 2-(1-methoxy-9-methyl-6-nitrocarbazol-4-yl)acetonitrile?
The IUPAC name of 2-(1-methoxy-9-methyl-6-nitrocarbazol-4-yl)acetonitrile (CID 68896300) is 2-(1-methoxy-9-methyl-6-nitrocarbazol-4-yl)acetonitrile.
What is the SMILES notation for 2-(1-methoxy-9-methyl-6-nitrocarbazol-4-yl)acetonitrile?
The canonical SMILES for 2-(1-methoxy-9-methyl-6-nitrocarbazol-4-yl)acetonitrile is COc1ccc(CC#N)c2c3cc([N+](=O)[O-])ccc3n(C)c12.
What is the InChIKey of 2-(1-methoxy-9-methyl-6-nitrocarbazol-4-yl)acetonitrile?
The InChIKey is KLYJYYSHGOWFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3/c1-18-13-5-4-11(19(20)21)9-12(13)15-10(7-8-17)3-6-14(22-2)16(15)18/h3-6,9H,7H2,1-2H3.
What are the key properties of 2-(1-methoxy-9-methyl-6-nitrocarbazol-4-yl)acetonitrile?
2-(1-methoxy-9-methyl-6-nitrocarbazol-4-yl)acetonitrile has a molecular weight of 295.30 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methoxy-9-methyl-6-nitrocarbazol-4-yl)acetonitrile is sourced from PubChem (CID 68896300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).