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

C14H13N3O4 — CID 2853777

IUPAC2-methyl-4-nitro-N-[(3-nitrophenyl)methyl]aniline
SMILESCc1cc([N+](=O)[O-])ccc1NCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H13N3O4/c1-10-7-13(17(20)21)5-6-14(10)15-9-11-3-2-4-12(8-11)16(18)19/h2-8,15H,9H2,1H3
InChIKeyXMWJWFDEPBKCHA-UHFFFAOYSA-N
MW287.28 g/mol
LogP3.42
Rot. Bonds5

About 2-methyl-4-nitro-N-[(3-nitrophenyl)methyl]aniline

2-methyl-4-nitro-N-[(3-nitrophenyl)methyl]aniline (PubChem CID 2853777) has the molecular formula C14H13N3O4 and a molecular weight of 287.28 g/mol. Its IUPAC name is 2-methyl-4-nitro-N-[(3-nitrophenyl)methyl]aniline.

Molecular Properties

Compound Name2-methyl-4-nitro-N-[(3-nitrophenyl)methyl]aniline
PubChem CID2853777
Molecular FormulaC14H13N3O4
Molecular Weight287.28 g/mol
Exact Mass287.09
IUPAC Name2-methyl-4-nitro-N-[(3-nitrophenyl)methyl]aniline
SMILESCc1cc([N+](=O)[O-])ccc1NCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H13N3O4/c1-10-7-13(17(20)21)5-6-14(10)15-9-11-3-2-4-12(8-11)16(18)19/h2-8,15H,9H2,1H3
InChIKeyXMWJWFDEPBKCHA-UHFFFAOYSA-N
XLogP3.42
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 53.42
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-nitro-N-[(3-nitrophenyl)methyl]aniline?
The IUPAC name of 2-methyl-4-nitro-N-[(3-nitrophenyl)methyl]aniline (CID 2853777) is 2-methyl-4-nitro-N-[(3-nitrophenyl)methyl]aniline.
What is the SMILES notation for 2-methyl-4-nitro-N-[(3-nitrophenyl)methyl]aniline?
The canonical SMILES for 2-methyl-4-nitro-N-[(3-nitrophenyl)methyl]aniline is Cc1cc([N+](=O)[O-])ccc1NCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-methyl-4-nitro-N-[(3-nitrophenyl)methyl]aniline?
The InChIKey is XMWJWFDEPBKCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4/c1-10-7-13(17(20)21)5-6-14(10)15-9-11-3-2-4-12(8-11)16(18)19/h2-8,15H,9H2,1H3.
What are the key properties of 2-methyl-4-nitro-N-[(3-nitrophenyl)methyl]aniline?
2-methyl-4-nitro-N-[(3-nitrophenyl)methyl]aniline has a molecular weight of 287.28 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-nitro-N-[(3-nitrophenyl)methyl]aniline is sourced from PubChem (CID 2853777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).