2,5-bis(chloromethyl)-N,N-dimethyl-3-nitroaniline

C10H12Cl2N2O2 — CID 56998470

IUPAC2,5-bis(chloromethyl)-N,N-dimethyl-3-nitroaniline
SMILESCN(C)c1cc(CCl)cc([N+](=O)[O-])c1CCl
InChIInChI=1S/C10H12Cl2N2O2/c1-13(2)9-3-7(5-11)4-10(14(15)16)8(9)6-12/h3-4H,5-6H2,1-2H3
InChIKeyJPIWCXFPESXVFJ-UHFFFAOYSA-N
MW263.12 g/mol
LogP3.14
Rot. Bonds4

About 2,5-bis(chloromethyl)-N,N-dimethyl-3-nitroaniline

2,5-bis(chloromethyl)-N,N-dimethyl-3-nitroaniline (PubChem CID 56998470) has the molecular formula C10H12Cl2N2O2 and a molecular weight of 263.12 g/mol. Its IUPAC name is 2,5-bis(chloromethyl)-N,N-dimethyl-3-nitroaniline.

Molecular Properties

Compound Name2,5-bis(chloromethyl)-N,N-dimethyl-3-nitroaniline
PubChem CID56998470
Molecular FormulaC10H12Cl2N2O2
Molecular Weight263.12 g/mol
Exact Mass262.03
IUPAC Name2,5-bis(chloromethyl)-N,N-dimethyl-3-nitroaniline
SMILESCN(C)c1cc(CCl)cc([N+](=O)[O-])c1CCl
InChIInChI=1S/C10H12Cl2N2O2/c1-13(2)9-3-7(5-11)4-10(14(15)16)8(9)6-12/h3-4H,5-6H2,1-2H3
InChIKeyJPIWCXFPESXVFJ-UHFFFAOYSA-N
XLogP3.14
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.12
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,5-bis(chloromethyl)-N,N-dimethyl-3-nitroaniline 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

1,2-dichloro-5-(chloromethyl)-3-nitrobenzene
CID 130969109
1-bromo-5-(chloromethyl)-2-fluoro-3-nitrobenzene
CID 130894669
1-[5-(chloromethyl)-2-hydroxy-3-nitrophenyl]ethanone
CID 71375100
4-(chloromethyl)-N-methyl-N-(2-methylsulfonylethyl)-2-nitroaniline
CID 79850563
N,N-dibutyl-4-(chloromethyl)-2-nitroaniline
CID 28983406
4-(chloromethyl)-N-(1-cyclopropylethyl)-N-methyl-2-nitroaniline
CID 43569382
4-(3-aminopropyl)-N,N-dimethyl-2-nitroaniline
CID 170867494
methyl 2-[2-chloro-5-(chloromethyl)-3-nitrophenyl]acetate
CID 171016680
[4-(chloromethyl)-2-nitrophenoxy]-trimethylsilane
CID 167726624
N-[[2-(dimethylamino)-4-fluoro-6-nitrophenyl]methyl]-2-methylpropane-2-sulfinamide
CID 177211439
3-fluoro-N,N,2-trimethyl-4-nitroaniline
CID 130865181
2-fluoro-N,N-dimethyl-3-nitroaniline
CID 131699647

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(chloromethyl)-N,N-dimethyl-3-nitroaniline?
The IUPAC name of 2,5-bis(chloromethyl)-N,N-dimethyl-3-nitroaniline (CID 56998470) is 2,5-bis(chloromethyl)-N,N-dimethyl-3-nitroaniline.
What is the SMILES notation for 2,5-bis(chloromethyl)-N,N-dimethyl-3-nitroaniline?
The canonical SMILES for 2,5-bis(chloromethyl)-N,N-dimethyl-3-nitroaniline is CN(C)c1cc(CCl)cc([N+](=O)[O-])c1CCl.
What is the InChIKey of 2,5-bis(chloromethyl)-N,N-dimethyl-3-nitroaniline?
The InChIKey is JPIWCXFPESXVFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12Cl2N2O2/c1-13(2)9-3-7(5-11)4-10(14(15)16)8(9)6-12/h3-4H,5-6H2,1-2H3.
What are the key properties of 2,5-bis(chloromethyl)-N,N-dimethyl-3-nitroaniline?
2,5-bis(chloromethyl)-N,N-dimethyl-3-nitroaniline has a molecular weight of 263.12 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(chloromethyl)-N,N-dimethyl-3-nitroaniline is sourced from PubChem (CID 56998470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).