5-chloro-2-methyl-4-nitro-N-(1H-pyrrol-2-ylmethyl)aniline

C12H12ClN3O2 — CID 104667898

IUPAC5-chloro-2-methyl-4-nitro-N-(1H-pyrrol-2-ylmethyl)aniline
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1NCc1ccc[nH]1
InChIInChI=1S/C12H12ClN3O2/c1-8-5-12(16(17)18)10(13)6-11(8)15-7-9-3-2-4-14-9/h2-6,14-15H,7H2,1H3
InChIKeyRDNRWWJDHCYRPP-UHFFFAOYSA-N
MW265.70 g/mol
LogP3.50
Rot. Bonds4

About 5-chloro-2-methyl-4-nitro-N-(1H-pyrrol-2-ylmethyl)aniline

5-chloro-2-methyl-4-nitro-N-(1H-pyrrol-2-ylmethyl)aniline (PubChem CID 104667898) has the molecular formula C12H12ClN3O2 and a molecular weight of 265.70 g/mol. Its IUPAC name is 5-chloro-2-methyl-4-nitro-N-(1H-pyrrol-2-ylmethyl)aniline.

Molecular Properties

Compound Name5-chloro-2-methyl-4-nitro-N-(1H-pyrrol-2-ylmethyl)aniline
PubChem CID104667898
Molecular FormulaC12H12ClN3O2
Molecular Weight265.70 g/mol
Exact Mass265.06
IUPAC Name5-chloro-2-methyl-4-nitro-N-(1H-pyrrol-2-ylmethyl)aniline
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1NCc1ccc[nH]1
InChIInChI=1S/C12H12ClN3O2/c1-8-5-12(16(17)18)10(13)6-11(8)15-7-9-3-2-4-14-9/h2-6,14-15H,7H2,1H3
InChIKeyRDNRWWJDHCYRPP-UHFFFAOYSA-N
XLogP3.50
TPSA70.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

5-chloro-N-[(2,6-dichlorophenyl)methyl]-2-methyl-4-nitroaniline
CID 104667866
N-[(2-aminophenyl)methyl]-5-chloro-2-methyl-4-nitroaniline
CID 104667854
5-chloro-N-[(2,5-dimethylphenyl)methyl]-2-methyl-4-nitroaniline
CID 104667941
5-chloro-N-[(5-chlorothiophen-2-yl)methyl]-2-methyl-4-nitroaniline
CID 115555933
4-fluoro-2-nitro-N-(1H-pyrrol-2-ylmethyl)aniline
CID 62328916
5-chloro-2-methyl-4-nitro-N-(2-phenylethyl)aniline
CID 115555657
5-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-2-methyl-4-nitroaniline
CID 115555969
N'-(5-chloro-2-methyl-4-nitrophenyl)-N-methylethane-1,2-diamine
CID 115556069
3-nitro-4-(1H-pyrrol-2-ylmethylamino)benzonitrile
CID 78965595
5-chloro-N-[(2-ethylpyrazol-3-yl)methyl]-2-methyl-4-nitroaniline
CID 114556103
5-chloro-2-methyl-N-(3-methyl-2-propan-2-ylbutyl)-4-nitroaniline
CID 102913843
5-chloro-2-methyl-4-nitro-N-(1,3-thiazol-4-ylmethyl)aniline
CID 113334569

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methyl-4-nitro-N-(1H-pyrrol-2-ylmethyl)aniline?
The IUPAC name of 5-chloro-2-methyl-4-nitro-N-(1H-pyrrol-2-ylmethyl)aniline (CID 104667898) is 5-chloro-2-methyl-4-nitro-N-(1H-pyrrol-2-ylmethyl)aniline.
What is the SMILES notation for 5-chloro-2-methyl-4-nitro-N-(1H-pyrrol-2-ylmethyl)aniline?
The canonical SMILES for 5-chloro-2-methyl-4-nitro-N-(1H-pyrrol-2-ylmethyl)aniline is Cc1cc([N+](=O)[O-])c(Cl)cc1NCc1ccc[nH]1.
What is the InChIKey of 5-chloro-2-methyl-4-nitro-N-(1H-pyrrol-2-ylmethyl)aniline?
The InChIKey is RDNRWWJDHCYRPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O2/c1-8-5-12(16(17)18)10(13)6-11(8)15-7-9-3-2-4-14-9/h2-6,14-15H,7H2,1H3.
What are the key properties of 5-chloro-2-methyl-4-nitro-N-(1H-pyrrol-2-ylmethyl)aniline?
5-chloro-2-methyl-4-nitro-N-(1H-pyrrol-2-ylmethyl)aniline has a molecular weight of 265.70 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methyl-4-nitro-N-(1H-pyrrol-2-ylmethyl)aniline is sourced from PubChem (CID 104667898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).