N-[(2-methyl-3-nitrophenyl)methyl]-3-nitropyridin-4-amine

C13H12N4O4 — CID 103112027

IUPACN-[(2-methyl-3-nitrophenyl)methyl]-3-nitropyridin-4-amine
SMILESCc1c(CNc2ccncc2[N+](=O)[O-])cccc1[N+](=O)[O-]
InChIInChI=1S/C13H12N4O4/c1-9-10(3-2-4-12(9)16(18)19)7-15-11-5-6-14-8-13(11)17(20)21/h2-6,8H,7H2,1H3,(H,14,15)
InChIKeyLIGRTNBVPWDIBL-UHFFFAOYSA-N
MW288.26 g/mol
LogP2.82
Rot. Bonds5

About N-[(2-methyl-3-nitrophenyl)methyl]-3-nitropyridin-4-amine

N-[(2-methyl-3-nitrophenyl)methyl]-3-nitropyridin-4-amine (PubChem CID 103112027) has the molecular formula C13H12N4O4 and a molecular weight of 288.26 g/mol. Its IUPAC name is N-[(2-methyl-3-nitrophenyl)methyl]-3-nitropyridin-4-amine.

Molecular Properties

Compound NameN-[(2-methyl-3-nitrophenyl)methyl]-3-nitropyridin-4-amine
PubChem CID103112027
Molecular FormulaC13H12N4O4
Molecular Weight288.26 g/mol
Exact Mass288.09
IUPAC NameN-[(2-methyl-3-nitrophenyl)methyl]-3-nitropyridin-4-amine
SMILESCc1c(CNc2ccncc2[N+](=O)[O-])cccc1[N+](=O)[O-]
InChIInChI=1S/C13H12N4O4/c1-9-10(3-2-4-12(9)16(18)19)7-15-11-5-6-14-8-13(11)17(20)21/h2-6,8H,7H2,1H3,(H,14,15)
InChIKeyLIGRTNBVPWDIBL-UHFFFAOYSA-N
XLogP2.82
TPSA111.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(2-fluorophenyl)methyl]-3-nitropyridin-4-amine
CID 10332195
4-methyl-N-[(2-nitrophenyl)methyl]pyridin-3-amine
CID 63329672
2-fluoro-N-[(2-methyl-3-nitrophenyl)methyl]aniline
CID 43509006
N-[(2-methyl-3-nitrophenyl)methyl]-5-nitropyrimidin-2-amine
CID 103111976
N-[(5-methylthiophen-2-yl)methyl]-3-nitropyridin-4-amine
CID 55029707
4-fluoro-2-methyl-N-[(2-methyl-3-nitrophenyl)methyl]aniline
CID 43509021
N-methyl-1-(2-methyl-3-nitrophenyl)methanamine
CID 43508926
6-methyl-N-[(2-methyl-3-nitrophenyl)methyl]pyridazin-3-amine
CID 103112008
N-[(3-bromophenyl)methyl]-3-nitropyridin-4-amine
CID 61401634
5-chloro-2-fluoro-N-[(2-methyl-3-nitrophenyl)methyl]aniline
CID 43509081
2-methyl-3-nitro-N-(pyrazin-2-ylmethyl)aniline
CID 62763058
N-[(2,5-difluorophenyl)methyl]-3-nitropyridin-4-amine
CID 10084201

Frequently Asked Questions

What is the IUPAC name of N-[(2-methyl-3-nitrophenyl)methyl]-3-nitropyridin-4-amine?
The IUPAC name of N-[(2-methyl-3-nitrophenyl)methyl]-3-nitropyridin-4-amine (CID 103112027) is N-[(2-methyl-3-nitrophenyl)methyl]-3-nitropyridin-4-amine.
What is the SMILES notation for N-[(2-methyl-3-nitrophenyl)methyl]-3-nitropyridin-4-amine?
The canonical SMILES for N-[(2-methyl-3-nitrophenyl)methyl]-3-nitropyridin-4-amine is Cc1c(CNc2ccncc2[N+](=O)[O-])cccc1[N+](=O)[O-].
What is the InChIKey of N-[(2-methyl-3-nitrophenyl)methyl]-3-nitropyridin-4-amine?
The InChIKey is LIGRTNBVPWDIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O4/c1-9-10(3-2-4-12(9)16(18)19)7-15-11-5-6-14-8-13(11)17(20)21/h2-6,8H,7H2,1H3,(H,14,15).
What are the key properties of N-[(2-methyl-3-nitrophenyl)methyl]-3-nitropyridin-4-amine?
N-[(2-methyl-3-nitrophenyl)methyl]-3-nitropyridin-4-amine has a molecular weight of 288.26 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methyl-3-nitrophenyl)methyl]-3-nitropyridin-4-amine is sourced from PubChem (CID 103112027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).