1-[4-[(4-chlorophenyl)methylamino]-3-nitrophenyl]-3-methylpyrrole-2,5-diol

C18H16ClN3O4 — CID 91898509

IUPAC1-[4-[(4-chlorophenyl)methylamino]-3-nitrophenyl]-3-methylpyrrole-2,5-diol
SMILESCc1cc(O)n(-c2ccc(NCc3ccc(Cl)cc3)c([N+](=O)[O-])c2)c1O
InChIInChI=1S/C18H16ClN3O4/c1-11-8-17(23)21(18(11)24)14-6-7-15(16(9-14)22(25)26)20-10-12-2-4-13(19)5-3-12/h2-9,20,23-24H,10H2,1H3
InChIKeyDVKRIRMDNXYYMV-UHFFFAOYSA-N
MW373.80 g/mol
LogP4.37
Rot. Bonds5

About 1-[4-[(4-chlorophenyl)methylamino]-3-nitrophenyl]-3-methylpyrrole-2,5-diol

1-[4-[(4-chlorophenyl)methylamino]-3-nitrophenyl]-3-methylpyrrole-2,5-diol (PubChem CID 91898509) has the molecular formula C18H16ClN3O4 and a molecular weight of 373.80 g/mol. Its IUPAC name is 1-[4-[(4-chlorophenyl)methylamino]-3-nitrophenyl]-3-methylpyrrole-2,5-diol.

Molecular Properties

Compound Name1-[4-[(4-chlorophenyl)methylamino]-3-nitrophenyl]-3-methylpyrrole-2,5-diol
PubChem CID91898509
Molecular FormulaC18H16ClN3O4
Molecular Weight373.80 g/mol
Exact Mass373.08
IUPAC Name1-[4-[(4-chlorophenyl)methylamino]-3-nitrophenyl]-3-methylpyrrole-2,5-diol
SMILESCc1cc(O)n(-c2ccc(NCc3ccc(Cl)cc3)c([N+](=O)[O-])c2)c1O
InChIInChI=1S/C18H16ClN3O4/c1-11-8-17(23)21(18(11)24)14-6-7-15(16(9-14)22(25)26)20-10-12-2-4-13(19)5-3-12/h2-9,20,23-24H,10H2,1H3
InChIKeyDVKRIRMDNXYYMV-UHFFFAOYSA-N
XLogP4.37
TPSA100.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.80
LogP ≤ 54.37
H-Bond Donors ≤ 53
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'}

Analyze 1-[4-[(4-chlorophenyl)methylamino]-3-nitrophenyl]-3-methylpyrrole-2,5-diol 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

N-[(4-chlorophenyl)methyl]-4-methyl-2-nitroaniline
CID 43349332
N-[(4-chlorophenyl)methyl]-4-fluoro-2-nitroaniline
CID 14952976
4-bromo-N-[(4-chlorophenyl)methyl]-2-nitroaniline
CID 14952985
4-[(4-chlorophenyl)methylamino]-3-nitrobenzamide
CID 3609422
N-[(4-bromo-3-methylphenyl)methyl]-4-chloro-2-nitroaniline
CID 66474402
N-[(4-aminophenyl)methyl]-4-chloro-2-nitroaniline
CID 116650441
4-[(4-chlorophenyl)methylamino]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 26455517
4-[(4-chloro-2-nitroanilino)methyl]-2,6-difluorophenol
CID 79882238
4-[(5-chloro-2-nitroanilino)methyl]phenol
CID 43685982
4-[(2,4-dinitroanilino)methyl]phenol
CID 46530969
4-chloro-N-[(3-chlorophenyl)methyl]-2-nitroaniline
CID 43218103
N-[[4-(2-aminoethyl)phenyl]methyl]-4-methyl-2-nitroaniline
CID 62502846

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-chlorophenyl)methylamino]-3-nitrophenyl]-3-methylpyrrole-2,5-diol?
The IUPAC name of 1-[4-[(4-chlorophenyl)methylamino]-3-nitrophenyl]-3-methylpyrrole-2,5-diol (CID 91898509) is 1-[4-[(4-chlorophenyl)methylamino]-3-nitrophenyl]-3-methylpyrrole-2,5-diol.
What is the SMILES notation for 1-[4-[(4-chlorophenyl)methylamino]-3-nitrophenyl]-3-methylpyrrole-2,5-diol?
The canonical SMILES for 1-[4-[(4-chlorophenyl)methylamino]-3-nitrophenyl]-3-methylpyrrole-2,5-diol is Cc1cc(O)n(-c2ccc(NCc3ccc(Cl)cc3)c([N+](=O)[O-])c2)c1O.
What is the InChIKey of 1-[4-[(4-chlorophenyl)methylamino]-3-nitrophenyl]-3-methylpyrrole-2,5-diol?
The InChIKey is DVKRIRMDNXYYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O4/c1-11-8-17(23)21(18(11)24)14-6-7-15(16(9-14)22(25)26)20-10-12-2-4-13(19)5-3-12/h2-9,20,23-24H,10H2,1H3.
What are the key properties of 1-[4-[(4-chlorophenyl)methylamino]-3-nitrophenyl]-3-methylpyrrole-2,5-diol?
1-[4-[(4-chlorophenyl)methylamino]-3-nitrophenyl]-3-methylpyrrole-2,5-diol has a molecular weight of 373.80 g/mol, XLogP of 4.37, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-chlorophenyl)methylamino]-3-nitrophenyl]-3-methylpyrrole-2,5-diol is sourced from PubChem (CID 91898509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).