4-chloro-N-[(2,4-dinitrophenyl)methyl]aniline

C13H10ClN3O4 — CID 66221122

IUPAC4-chloro-N-[(2,4-dinitrophenyl)methyl]aniline
SMILESO=[N+]([O-])c1ccc(CNc2ccc(Cl)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H10ClN3O4/c14-10-2-4-11(5-3-10)15-8-9-1-6-12(16(18)19)7-13(9)17(20)21/h1-7,15H,8H2
InChIKeyKCUPXNCQZBMKDI-UHFFFAOYSA-N
MW307.69 g/mol
LogP3.77
Rot. Bonds5

About 4-chloro-N-[(2,4-dinitrophenyl)methyl]aniline

4-chloro-N-[(2,4-dinitrophenyl)methyl]aniline (PubChem CID 66221122) has the molecular formula C13H10ClN3O4 and a molecular weight of 307.69 g/mol. Its IUPAC name is 4-chloro-N-[(2,4-dinitrophenyl)methyl]aniline.

Molecular Properties

Compound Name4-chloro-N-[(2,4-dinitrophenyl)methyl]aniline
PubChem CID66221122
Molecular FormulaC13H10ClN3O4
Molecular Weight307.69 g/mol
Exact Mass307.04
IUPAC Name4-chloro-N-[(2,4-dinitrophenyl)methyl]aniline
SMILESO=[N+]([O-])c1ccc(CNc2ccc(Cl)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H10ClN3O4/c14-10-2-4-11(5-3-10)15-8-9-1-6-12(16(18)19)7-13(9)17(20)21/h1-7,15H,8H2
InChIKeyKCUPXNCQZBMKDI-UHFFFAOYSA-N
XLogP3.77
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.69
LogP ≤ 53.77
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

4-chloro-N-[(4-chloro-2-nitrophenyl)methyl]aniline
CID 62101079
N-[(2-bromo-4-nitrophenyl)methyl]-4-chloroaniline
CID 60791048
4-chloro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline
CID 107348860
4-chloro-N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methyl]aniline
CID 126187480
N-[(2,4-dinitrophenyl)methyl]-2-methylaniline
CID 66221993
N-[(2-chloro-4-nitrophenyl)methyl]-4-ethylsulfonylaniline
CID 133462501
1-(2,4-dinitrophenyl)-N-[(2-methylpropan-2-yl)oxy]methanamine
CID 82724203
4-[(2-chloro-5-nitrophenyl)methylamino]benzonitrile
CID 43462279
N-[(4-chloro-2-nitrophenyl)methyl]-3-ethylaniline
CID 62101406
N-[(4-bromo-2-nitrophenyl)methyl]-4-methylaniline
CID 114381023
N-[(2,4-dinitrophenyl)methyl]-2-methylbut-3-yn-2-amine
CID 66221565
N-[(3-bromo-5-nitrophenyl)methyl]-4-chloroaniline
CID 103350487

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2,4-dinitrophenyl)methyl]aniline?
The IUPAC name of 4-chloro-N-[(2,4-dinitrophenyl)methyl]aniline (CID 66221122) is 4-chloro-N-[(2,4-dinitrophenyl)methyl]aniline.
What is the SMILES notation for 4-chloro-N-[(2,4-dinitrophenyl)methyl]aniline?
The canonical SMILES for 4-chloro-N-[(2,4-dinitrophenyl)methyl]aniline is O=[N+]([O-])c1ccc(CNc2ccc(Cl)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-N-[(2,4-dinitrophenyl)methyl]aniline?
The InChIKey is KCUPXNCQZBMKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O4/c14-10-2-4-11(5-3-10)15-8-9-1-6-12(16(18)19)7-13(9)17(20)21/h1-7,15H,8H2.
What are the key properties of 4-chloro-N-[(2,4-dinitrophenyl)methyl]aniline?
4-chloro-N-[(2,4-dinitrophenyl)methyl]aniline has a molecular weight of 307.69 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2,4-dinitrophenyl)methyl]aniline is sourced from PubChem (CID 66221122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).