3-bromo-N-[(5-methyl-2-pyridinyl)methyl]-4-nitroaniline

C13H12BrN3O2 — CID 82865244

IUPAC3-bromo-N-[(5-methyl-2-pyridinyl)methyl]-4-nitroaniline
SMILESCc1ccc(CNc2ccc([N+](=O)[O-])c(Br)c2)nc1
InChIInChI=1S/C13H12BrN3O2/c1-9-2-3-11(15-7-9)8-16-10-4-5-13(17(18)19)12(14)6-10/h2-7,16H,8H2,1H3
InChIKeyCLIZKRCAAJQKRW-UHFFFAOYSA-N
MW322.16 g/mol
LogP3.67
Rot. Bonds4

About 3-bromo-N-[(5-methyl-2-pyridinyl)methyl]-4-nitroaniline

3-bromo-N-[(5-methyl-2-pyridinyl)methyl]-4-nitroaniline (PubChem CID 82865244) has the molecular formula C13H12BrN3O2 and a molecular weight of 322.16 g/mol. Its IUPAC name is 3-bromo-N-[(5-methyl-2-pyridinyl)methyl]-4-nitroaniline.

Molecular Properties

Compound Name3-bromo-N-[(5-methyl-2-pyridinyl)methyl]-4-nitroaniline
PubChem CID82865244
Molecular FormulaC13H12BrN3O2
Molecular Weight322.16 g/mol
Exact Mass321.01
IUPAC Name3-bromo-N-[(5-methyl-2-pyridinyl)methyl]-4-nitroaniline
SMILESCc1ccc(CNc2ccc([N+](=O)[O-])c(Br)c2)nc1
InChIInChI=1S/C13H12BrN3O2/c1-9-2-3-11(15-7-9)8-16-10-4-5-13(17(18)19)12(14)6-10/h2-7,16H,8H2,1H3
InChIKeyCLIZKRCAAJQKRW-UHFFFAOYSA-N
XLogP3.67
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.16
LogP ≤ 53.67
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

3-bromo-N-[(4-methylphenyl)methyl]-4-nitroaniline
CID 82864429
4-bromo-N-[(5-bromo-2-pyridinyl)methyl]-3-nitroaniline
CID 79767441
3-bromo-4-nitro-N-(1,3-thiazol-4-ylmethyl)aniline
CID 82864131
3-bromo-N-[(2-methylphenyl)methyl]-4-nitroaniline
CID 82864865
3-bromo-N-[(4-bromo-3-methylphenyl)methyl]-4-nitroaniline
CID 82862126
3-bromo-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline
CID 82863669
2,4-difluoro-N-[(5-methyl-2-pyridinyl)methyl]-6-nitroaniline
CID 81312042
3-bromo-4-nitro-N-(1,3-oxazol-5-ylmethyl)aniline
CID 82864862
1-N-[(5-methylpyrazin-2-yl)methyl]-4-nitrobenzene-1,3-diamine
CID 106749266
3-bromo-N-[(3,5-dichlorophenyl)methyl]-4-nitroaniline
CID 82864277
N-[(5-methyl-2-pyridinyl)methyl]quinoxalin-6-amine
CID 81312291
3-bromo-N-[(5-bromofuran-2-yl)methyl]-4-nitroaniline
CID 82864724

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(5-methyl-2-pyridinyl)methyl]-4-nitroaniline?
The IUPAC name of 3-bromo-N-[(5-methyl-2-pyridinyl)methyl]-4-nitroaniline (CID 82865244) is 3-bromo-N-[(5-methyl-2-pyridinyl)methyl]-4-nitroaniline.
What is the SMILES notation for 3-bromo-N-[(5-methyl-2-pyridinyl)methyl]-4-nitroaniline?
The canonical SMILES for 3-bromo-N-[(5-methyl-2-pyridinyl)methyl]-4-nitroaniline is Cc1ccc(CNc2ccc([N+](=O)[O-])c(Br)c2)nc1.
What is the InChIKey of 3-bromo-N-[(5-methyl-2-pyridinyl)methyl]-4-nitroaniline?
The InChIKey is CLIZKRCAAJQKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O2/c1-9-2-3-11(15-7-9)8-16-10-4-5-13(17(18)19)12(14)6-10/h2-7,16H,8H2,1H3.
What are the key properties of 3-bromo-N-[(5-methyl-2-pyridinyl)methyl]-4-nitroaniline?
3-bromo-N-[(5-methyl-2-pyridinyl)methyl]-4-nitroaniline has a molecular weight of 322.16 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(5-methyl-2-pyridinyl)methyl]-4-nitroaniline is sourced from PubChem (CID 82865244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).