9-chlorophenazine-1-carboxylic acid;2-[(2-chlorophenyl)methyl]-3-nitrobenzoic acid;methane

C29H25Cl2N3O6 — CID 158041677

IUPAC9-chlorophenazine-1-carboxylic acid;2-[(2-chlorophenyl)methyl]-3-nitrobenzoic acid;methane
SMILESC.C.O=C(O)c1cccc([N+](=O)[O-])c1Cc1ccccc1Cl.O=C(O)c1cccc2nc3cccc(Cl)c3nc12
InChIInChI=1S/C14H10ClNO4.C13H7ClN2O2.2CH4/c15-12-6-2-1-4-9(12)8-11-10(14(17)18)5-3-7-13(11)16(19)20;14-8-4-2-6-10-12(8)16-11-7(13(17)18)3-1-5-9(11)15-10;;/h1-7H,8H2,(H,17,18);1-6H,(H,17,18);2*1H4
InChIKeyFIKTXASGHPNSKL-UHFFFAOYSA-N
MW582.44 g/mol
LogP7.94
Rot. Bonds5

About 9-chlorophenazine-1-carboxylic acid;2-[(2-chlorophenyl)methyl]-3-nitrobenzoic acid;methane

9-chlorophenazine-1-carboxylic acid;2-[(2-chlorophenyl)methyl]-3-nitrobenzoic acid;methane (PubChem CID 158041677) has the molecular formula C29H25Cl2N3O6 and a molecular weight of 582.44 g/mol. Its IUPAC name is 9-chlorophenazine-1-carboxylic acid;2-[(2-chlorophenyl)methyl]-3-nitrobenzoic acid;methane.

Molecular Properties

Compound Name9-chlorophenazine-1-carboxylic acid;2-[(2-chlorophenyl)methyl]-3-nitrobenzoic acid;methane
PubChem CID158041677
Molecular FormulaC29H25Cl2N3O6
Molecular Weight582.44 g/mol
Exact Mass581.11
IUPAC Name9-chlorophenazine-1-carboxylic acid;2-[(2-chlorophenyl)methyl]-3-nitrobenzoic acid;methane
SMILESC.C.O=C(O)c1cccc([N+](=O)[O-])c1Cc1ccccc1Cl.O=C(O)c1cccc2nc3cccc(Cl)c3nc12
InChIInChI=1S/C14H10ClNO4.C13H7ClN2O2.2CH4/c15-12-6-2-1-4-9(12)8-11-10(14(17)18)5-3-7-13(11)16(19)20;14-8-4-2-6-10-12(8)16-11-7(13(17)18)3-1-5-9(11)15-10;;/h1-7H,8H2,(H,17,18);1-6H,(H,17,18);2*1H4
InChIKeyFIKTXASGHPNSKL-UHFFFAOYSA-N
XLogP7.94
TPSA143.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.44
LogP ≤ 57.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 9-chlorophenazine-1-carboxylic acid;2-[(2-chlorophenyl)methyl]-3-nitrobenzoic acid;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzene;2-nitrobenzoic acid
CID 19891435
3-nitrobenzo[a]phenazine-11-carboxylic acid
CID 10925216
sodium;hydride;2-nitrobenzoic acid
CID 173210089
2-amino-3-[2-(2-nitrophenyl)ethyl]benzoic acid
CID 107367819
2,3-dinitrobenzoic acid;2-nitrobenzoic acid
CID 160869744
5-nitroacridine-1-carboxylic acid
CID 141387922
2-(2-hydroxy-3-nitrophenyl)benzoic acid
CID 150610038
2-nitro-1-(2-phenazin-1-ylethyl)phenazine
CID 53440321
2-bromobenzoic acid;2-nitrobenzoic acid
CID 67658620
2-chloro-6-nitrobenzoic acid
CID 170923318
2-[(2-chloro-6-nitrophenyl)methyl]-2-methylbutanoic acid
CID 55243229
2-aminoethanol;2-nitrobenzoic acid
CID 158537748

Frequently Asked Questions

What is the IUPAC name of 9-chlorophenazine-1-carboxylic acid;2-[(2-chlorophenyl)methyl]-3-nitrobenzoic acid;methane?
The IUPAC name of 9-chlorophenazine-1-carboxylic acid;2-[(2-chlorophenyl)methyl]-3-nitrobenzoic acid;methane (CID 158041677) is 9-chlorophenazine-1-carboxylic acid;2-[(2-chlorophenyl)methyl]-3-nitrobenzoic acid;methane.
What is the SMILES notation for 9-chlorophenazine-1-carboxylic acid;2-[(2-chlorophenyl)methyl]-3-nitrobenzoic acid;methane?
The canonical SMILES for 9-chlorophenazine-1-carboxylic acid;2-[(2-chlorophenyl)methyl]-3-nitrobenzoic acid;methane is C.C.O=C(O)c1cccc([N+](=O)[O-])c1Cc1ccccc1Cl.O=C(O)c1cccc2nc3cccc(Cl)c3nc12.
What is the InChIKey of 9-chlorophenazine-1-carboxylic acid;2-[(2-chlorophenyl)methyl]-3-nitrobenzoic acid;methane?
The InChIKey is FIKTXASGHPNSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNO4.C13H7ClN2O2.2CH4/c15-12-6-2-1-4-9(12)8-11-10(14(17)18)5-3-7-13(11)16(19)20;14-8-4-2-6-10-12(8)16-11-7(13(17)18)3-1-5-9(11)15-10;;/h1-7H,8H2,(H,17,18);1-6H,(H,17,18);2*1H4.
What are the key properties of 9-chlorophenazine-1-carboxylic acid;2-[(2-chlorophenyl)methyl]-3-nitrobenzoic acid;methane?
9-chlorophenazine-1-carboxylic acid;2-[(2-chlorophenyl)methyl]-3-nitrobenzoic acid;methane has a molecular weight of 582.44 g/mol, XLogP of 7.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chlorophenazine-1-carboxylic acid;2-[(2-chlorophenyl)methyl]-3-nitrobenzoic acid;methane is sourced from PubChem (CID 158041677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).