N-heptan-2-yl-2-nitropyridin-3-amine

C12H19N3O2 — CID 112686460

IUPACN-heptan-2-yl-2-nitropyridin-3-amine
SMILESCCCCCC(C)Nc1cccnc1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O2/c1-3-4-5-7-10(2)14-11-8-6-9-13-12(11)15(16)17/h6,8-10,14H,3-5,7H2,1-2H3
InChIKeyATOHPMQTRFLPMC-UHFFFAOYSA-N
MW237.30 g/mol
LogP3.37
Rot. Bonds7

About N-heptan-2-yl-2-nitropyridin-3-amine

N-heptan-2-yl-2-nitropyridin-3-amine (PubChem CID 112686460) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is N-heptan-2-yl-2-nitropyridin-3-amine.

Molecular Properties

Compound NameN-heptan-2-yl-2-nitropyridin-3-amine
PubChem CID112686460
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC NameN-heptan-2-yl-2-nitropyridin-3-amine
SMILESCCCCCC(C)Nc1cccnc1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O2/c1-3-4-5-7-10(2)14-11-8-6-9-13-12(11)15(16)17/h6,8-10,14H,3-5,7H2,1-2H3
InChIKeyATOHPMQTRFLPMC-UHFFFAOYSA-N
XLogP3.37
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-N,1-N-dimethyl-3-N-(2-nitro-3-pyridinyl)butane-1,3-diamine
CID 113227932
(2S)-2-[(2-nitro-3-pyridinyl)amino]propan-1-ol
CID 126999846
2-nitro-N-nonan-2-ylaniline
CID 43718170
3-fluoro-N-heptan-2-yl-2-nitroaniline
CID 55220443
3-[(2-nitro-3-pyridinyl)amino]pentan-1-ol
CID 115644164
2-nitro-N-(1-thiophen-2-ylpropan-2-yl)pyridin-3-amine
CID 112685164
2-[(2-nitro-3-pyridinyl)amino]butan-1-ol
CID 115585333
3-chloro-N-hexan-2-yl-2-nitroaniline
CID 104835882
2-N,2-N-dimethyl-1-N-(2-nitro-3-pyridinyl)propane-1,2-diamine
CID 115586001
N-nonan-2-yl-2-pyrrolidin-1-ylpyridin-3-amine
CID 43676446
4-N-heptan-2-yl-5-nitropyrimidine-4,6-diamine
CID 80803735
N-methyl-2-nitropyridin-3-amine
CID 555983

Frequently Asked Questions

What is the IUPAC name of N-heptan-2-yl-2-nitropyridin-3-amine?
The IUPAC name of N-heptan-2-yl-2-nitropyridin-3-amine (CID 112686460) is N-heptan-2-yl-2-nitropyridin-3-amine.
What is the SMILES notation for N-heptan-2-yl-2-nitropyridin-3-amine?
The canonical SMILES for N-heptan-2-yl-2-nitropyridin-3-amine is CCCCCC(C)Nc1cccnc1[N+](=O)[O-].
What is the InChIKey of N-heptan-2-yl-2-nitropyridin-3-amine?
The InChIKey is ATOHPMQTRFLPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-3-4-5-7-10(2)14-11-8-6-9-13-12(11)15(16)17/h6,8-10,14H,3-5,7H2,1-2H3.
What are the key properties of N-heptan-2-yl-2-nitropyridin-3-amine?
N-heptan-2-yl-2-nitropyridin-3-amine has a molecular weight of 237.30 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-heptan-2-yl-2-nitropyridin-3-amine is sourced from PubChem (CID 112686460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).