N-[(2-methyl-3-nitrophenyl)methyl]-3-nitroaniline

C14H13N3O4 — CID 103696951

IUPACN-[(2-methyl-3-nitrophenyl)methyl]-3-nitroaniline
SMILESCc1c(CNc2cccc([N+](=O)[O-])c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H13N3O4/c1-10-11(4-2-7-14(10)17(20)21)9-15-12-5-3-6-13(8-12)16(18)19/h2-8,15H,9H2,1H3
InChIKeyQGQQSUZYMYORHZ-UHFFFAOYSA-N
MW287.28 g/mol
LogP3.42
Rot. Bonds5

About N-[(2-methyl-3-nitrophenyl)methyl]-3-nitroaniline

N-[(2-methyl-3-nitrophenyl)methyl]-3-nitroaniline (PubChem CID 103696951) has the molecular formula C14H13N3O4 and a molecular weight of 287.28 g/mol. Its IUPAC name is N-[(2-methyl-3-nitrophenyl)methyl]-3-nitroaniline.

Molecular Properties

Compound NameN-[(2-methyl-3-nitrophenyl)methyl]-3-nitroaniline
PubChem CID103696951
Molecular FormulaC14H13N3O4
Molecular Weight287.28 g/mol
Exact Mass287.09
IUPAC NameN-[(2-methyl-3-nitrophenyl)methyl]-3-nitroaniline
SMILESCc1c(CNc2cccc([N+](=O)[O-])c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H13N3O4/c1-10-11(4-2-7-14(10)17(20)21)9-15-12-5-3-6-13(8-12)16(18)19/h2-8,15H,9H2,1H3
InChIKeyQGQQSUZYMYORHZ-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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Related Compounds

3-iodo-N-[(2-methyl-3-nitrophenyl)methyl]aniline
CID 43509056
3-bromo-N-[(2-methyl-3-nitrophenyl)methyl]aniline
CID 43509001
3,5-dimethyl-N-[(2-methyl-3-nitrophenyl)methyl]aniline
CID 43509012
N-[(2-methyl-3-nitrophenyl)methyl]-3-propan-2-ylaniline
CID 43509053
3-[(2-methyl-3-nitrophenyl)methylamino]benzonitrile
CID 43508998
4-chloro-3-methoxy-N-[(2-methyl-3-nitrophenyl)methyl]aniline
CID 107266038
N-[(2-methyl-3-nitrophenyl)methyl]-5-nitropyrimidin-2-amine
CID 103111976
2-[2-[(2-methyl-3-nitrophenyl)methylamino]-4-nitroanilino]ethanol
CID 111466161
4-[(2-methyl-3-nitrophenyl)methylamino]benzonitrile
CID 43509010
N-methyl-1-(2-methyl-3-nitrophenyl)methanamine
CID 43508926
3-nitro-N-[(2-propan-2-yloxyphenyl)methyl]aniline
CID 43785388
2-methoxy-6-[(3-nitroanilino)methyl]phenol
CID 5140432

Frequently Asked Questions

What is the IUPAC name of N-[(2-methyl-3-nitrophenyl)methyl]-3-nitroaniline?
The IUPAC name of N-[(2-methyl-3-nitrophenyl)methyl]-3-nitroaniline (CID 103696951) is N-[(2-methyl-3-nitrophenyl)methyl]-3-nitroaniline.
What is the SMILES notation for N-[(2-methyl-3-nitrophenyl)methyl]-3-nitroaniline?
The canonical SMILES for N-[(2-methyl-3-nitrophenyl)methyl]-3-nitroaniline is Cc1c(CNc2cccc([N+](=O)[O-])c2)cccc1[N+](=O)[O-].
What is the InChIKey of N-[(2-methyl-3-nitrophenyl)methyl]-3-nitroaniline?
The InChIKey is QGQQSUZYMYORHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4/c1-10-11(4-2-7-14(10)17(20)21)9-15-12-5-3-6-13(8-12)16(18)19/h2-8,15H,9H2,1H3.
What are the key properties of N-[(2-methyl-3-nitrophenyl)methyl]-3-nitroaniline?
N-[(2-methyl-3-nitrophenyl)methyl]-3-nitroaniline 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 N-[(2-methyl-3-nitrophenyl)methyl]-3-nitroaniline is sourced from PubChem (CID 103696951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).