2-chloro-N-[(6-methyl-3-pyridinyl)methyl]-6-nitroaniline

C13H12ClN3O2 — CID 55141890

IUPAC2-chloro-N-[(6-methyl-3-pyridinyl)methyl]-6-nitroaniline
SMILESCc1ccc(CNc2c(Cl)cccc2[N+](=O)[O-])cn1
InChIInChI=1S/C13H12ClN3O2/c1-9-5-6-10(7-15-9)8-16-13-11(14)3-2-4-12(13)17(18)19/h2-7,16H,8H2,1H3
InChIKeyBGZYGSLZCJDJKV-UHFFFAOYSA-N
MW277.71 g/mol
LogP3.56
Rot. Bonds4

About 2-chloro-N-[(6-methyl-3-pyridinyl)methyl]-6-nitroaniline

2-chloro-N-[(6-methyl-3-pyridinyl)methyl]-6-nitroaniline (PubChem CID 55141890) has the molecular formula C13H12ClN3O2 and a molecular weight of 277.71 g/mol. Its IUPAC name is 2-chloro-N-[(6-methyl-3-pyridinyl)methyl]-6-nitroaniline.

Molecular Properties

Compound Name2-chloro-N-[(6-methyl-3-pyridinyl)methyl]-6-nitroaniline
PubChem CID55141890
Molecular FormulaC13H12ClN3O2
Molecular Weight277.71 g/mol
Exact Mass277.06
IUPAC Name2-chloro-N-[(6-methyl-3-pyridinyl)methyl]-6-nitroaniline
SMILESCc1ccc(CNc2c(Cl)cccc2[N+](=O)[O-])cn1
InChIInChI=1S/C13H12ClN3O2/c1-9-5-6-10(7-15-9)8-16-13-11(14)3-2-4-12(13)17(18)19/h2-7,16H,8H2,1H3
InChIKeyBGZYGSLZCJDJKV-UHFFFAOYSA-N
XLogP3.56
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.71
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-chloro-N-[(3-methylphenyl)methyl]-6-nitroaniline
CID 62084425
4-[(2-chloro-6-nitroanilino)methyl]benzonitrile
CID 62084426
2-chloro-N-[(2-methylphenyl)methyl]-6-nitroaniline
CID 55032781
2-bromo-3-chloro-N-[(6-methyl-3-pyridinyl)methyl]aniline
CID 103478067
2-fluoro-1-N-[(6-methyl-3-pyridinyl)methyl]-4-nitrobenzene-1,3-diamine
CID 160921852
N-[(6-methyl-3-pyridinyl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 60965591
2-(2-chloro-6-nitroanilino)ethylazanium
CID 7111827
1-(2-chloro-6-nitroanilino)propan-2-ol
CID 62085143
2-chloro-N-(3-methylbutyl)-6-nitroaniline
CID 62086211
1-N-(2-chloro-6-nitrophenyl)-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 55032974
2-chloro-6-nitro-N-octylaniline
CID 115569026
ethyl 2-(2-chloro-6-nitroanilino)acetate
CID 62083715

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(6-methyl-3-pyridinyl)methyl]-6-nitroaniline?
The IUPAC name of 2-chloro-N-[(6-methyl-3-pyridinyl)methyl]-6-nitroaniline (CID 55141890) is 2-chloro-N-[(6-methyl-3-pyridinyl)methyl]-6-nitroaniline.
What is the SMILES notation for 2-chloro-N-[(6-methyl-3-pyridinyl)methyl]-6-nitroaniline?
The canonical SMILES for 2-chloro-N-[(6-methyl-3-pyridinyl)methyl]-6-nitroaniline is Cc1ccc(CNc2c(Cl)cccc2[N+](=O)[O-])cn1.
What is the InChIKey of 2-chloro-N-[(6-methyl-3-pyridinyl)methyl]-6-nitroaniline?
The InChIKey is BGZYGSLZCJDJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O2/c1-9-5-6-10(7-15-9)8-16-13-11(14)3-2-4-12(13)17(18)19/h2-7,16H,8H2,1H3.
What are the key properties of 2-chloro-N-[(6-methyl-3-pyridinyl)methyl]-6-nitroaniline?
2-chloro-N-[(6-methyl-3-pyridinyl)methyl]-6-nitroaniline has a molecular weight of 277.71 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(6-methyl-3-pyridinyl)methyl]-6-nitroaniline is sourced from PubChem (CID 55141890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).