3-nitro-N-[(4-nitrophenyl)methyl]aniline

C13H11N3O4 — CID 9274128

IUPAC3-nitro-N-[(4-nitrophenyl)methyl]aniline
SMILESO=[N+]([O-])c1ccc(CNc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C13H11N3O4/c17-15(18)12-6-4-10(5-7-12)9-14-11-2-1-3-13(8-11)16(19)20/h1-8,14H,9H2
InChIKeyYWUGCEXQDMDSAH-UHFFFAOYSA-N
MW273.25 g/mol
LogP3.12
Rot. Bonds5

About 3-nitro-N-[(4-nitrophenyl)methyl]aniline

3-nitro-N-[(4-nitrophenyl)methyl]aniline (PubChem CID 9274128) has the molecular formula C13H11N3O4 and a molecular weight of 273.25 g/mol. Its IUPAC name is 3-nitro-N-[(4-nitrophenyl)methyl]aniline.

Molecular Properties

Compound Name3-nitro-N-[(4-nitrophenyl)methyl]aniline
PubChem CID9274128
Molecular FormulaC13H11N3O4
Molecular Weight273.25 g/mol
Exact Mass273.07
IUPAC Name3-nitro-N-[(4-nitrophenyl)methyl]aniline
SMILESO=[N+]([O-])c1ccc(CNc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C13H11N3O4/c17-15(18)12-6-4-10(5-7-12)9-14-11-2-1-3-13(8-11)16(19)20/h1-8,14H,9H2
InChIKeyYWUGCEXQDMDSAH-UHFFFAOYSA-N
XLogP3.12
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 53.12
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

N-[(4-tert-butylphenyl)methyl]-3-nitroaniline
CID 43425281
N-[(3,4-difluorophenyl)methyl]-3-nitroaniline
CID 43425288
3-nitro-N-(thiophen-3-ylmethyl)aniline
CID 43717961
2-[4-[(3-nitroanilino)methyl]phenyl]prop-2-enamide
CID 22478688
[3-[(3-nitrophenyl)methylamino]phenyl]methanol
CID 43231446
3,5-dichloro-N-[(4-nitrophenyl)methyl]aniline
CID 29271564
N-(2-hydroxyethyl)-3-[(4-nitrophenyl)methylamino]benzamide
CID 111601554
3-methyl-4-nitro-N-[(4-nitrophenyl)methyl]aniline
CID 60876177
N-(3-methylphenyl)-2-[4-[(4-nitrophenyl)methylamino]phenyl]acetamide
CID 42852606
[3-[(3-nitrophenyl)methylamino]phenyl]carbamic acid
CID 66880539
4-methyl-N-[(4-nitrophenyl)methyl]aniline
CID 1132994
2-fluoro-N-[(4-nitrophenyl)methyl]pyridin-4-amine
CID 106192668

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[(4-nitrophenyl)methyl]aniline?
The IUPAC name of 3-nitro-N-[(4-nitrophenyl)methyl]aniline (CID 9274128) is 3-nitro-N-[(4-nitrophenyl)methyl]aniline.
What is the SMILES notation for 3-nitro-N-[(4-nitrophenyl)methyl]aniline?
The canonical SMILES for 3-nitro-N-[(4-nitrophenyl)methyl]aniline is O=[N+]([O-])c1ccc(CNc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 3-nitro-N-[(4-nitrophenyl)methyl]aniline?
The InChIKey is YWUGCEXQDMDSAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O4/c17-15(18)12-6-4-10(5-7-12)9-14-11-2-1-3-13(8-11)16(19)20/h1-8,14H,9H2.
What are the key properties of 3-nitro-N-[(4-nitrophenyl)methyl]aniline?
3-nitro-N-[(4-nitrophenyl)methyl]aniline has a molecular weight of 273.25 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[(4-nitrophenyl)methyl]aniline is sourced from PubChem (CID 9274128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).