1-methoxy-2,9-dimethyl-6-nitrocarbazole-4-carboxylic acid

C16H14N2O5 — CID 68882457

IUPAC1-methoxy-2,9-dimethyl-6-nitrocarbazole-4-carboxylic acid
SMILESCOc1c(C)cc(C(=O)O)c2c3cc([N+](=O)[O-])ccc3n(C)c12
InChIInChI=1S/C16H14N2O5/c1-8-6-11(16(19)20)13-10-7-9(18(21)22)4-5-12(10)17(2)14(13)15(8)23-3/h4-7H,1-3H3,(H,19,20)
InChIKeyRRDHJDNYSVYFOP-UHFFFAOYSA-N
MW314.30 g/mol
LogP3.25
Rot. Bonds3

About 1-methoxy-2,9-dimethyl-6-nitrocarbazole-4-carboxylic acid

1-methoxy-2,9-dimethyl-6-nitrocarbazole-4-carboxylic acid (PubChem CID 68882457) has the molecular formula C16H14N2O5 and a molecular weight of 314.30 g/mol. Its IUPAC name is 1-methoxy-2,9-dimethyl-6-nitrocarbazole-4-carboxylic acid.

Molecular Properties

Compound Name1-methoxy-2,9-dimethyl-6-nitrocarbazole-4-carboxylic acid
PubChem CID68882457
Molecular FormulaC16H14N2O5
Molecular Weight314.30 g/mol
Exact Mass314.09
IUPAC Name1-methoxy-2,9-dimethyl-6-nitrocarbazole-4-carboxylic acid
SMILESCOc1c(C)cc(C(=O)O)c2c3cc([N+](=O)[O-])ccc3n(C)c12
InChIInChI=1S/C16H14N2O5/c1-8-6-11(16(19)20)13-10-7-9(18(21)22)4-5-12(10)17(2)14(13)15(8)23-3/h4-7H,1-3H3,(H,19,20)
InChIKeyRRDHJDNYSVYFOP-UHFFFAOYSA-N
XLogP3.25
TPSA94.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 53.25
H-Bond Donors ≤ 51
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

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CID 68896300
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methyl 3-formyl-1-methyl-5-nitroindole-2-carboxylate
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9-methyl-6-nitrocarbazole-3-carbaldehyde
CID 23559399
9-methoxy-3,6-dinitrocarbazole
CID 155908521
1,2-dimethyl-6-nitroindole-3-carboxylic acid
CID 105493943
2-methyl-6-nitroquinoline-4-carboxylic acid
CID 16637250
ethyl 3-chloro-1-methyl-5-nitroindole-2-carboxylate
CID 69142291
5-methoxy-2-(2-methyl-5-nitroanilino)benzoic acid
CID 18505064
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CID 10849035

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-2,9-dimethyl-6-nitrocarbazole-4-carboxylic acid?
The IUPAC name of 1-methoxy-2,9-dimethyl-6-nitrocarbazole-4-carboxylic acid (CID 68882457) is 1-methoxy-2,9-dimethyl-6-nitrocarbazole-4-carboxylic acid.
What is the SMILES notation for 1-methoxy-2,9-dimethyl-6-nitrocarbazole-4-carboxylic acid?
The canonical SMILES for 1-methoxy-2,9-dimethyl-6-nitrocarbazole-4-carboxylic acid is COc1c(C)cc(C(=O)O)c2c3cc([N+](=O)[O-])ccc3n(C)c12.
What is the InChIKey of 1-methoxy-2,9-dimethyl-6-nitrocarbazole-4-carboxylic acid?
The InChIKey is RRDHJDNYSVYFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O5/c1-8-6-11(16(19)20)13-10-7-9(18(21)22)4-5-12(10)17(2)14(13)15(8)23-3/h4-7H,1-3H3,(H,19,20).
What are the key properties of 1-methoxy-2,9-dimethyl-6-nitrocarbazole-4-carboxylic acid?
1-methoxy-2,9-dimethyl-6-nitrocarbazole-4-carboxylic acid has a molecular weight of 314.30 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-2,9-dimethyl-6-nitrocarbazole-4-carboxylic acid is sourced from PubChem (CID 68882457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).