N-(2-chloroprop-2-enyl)-4-methyl-3-nitropyridin-2-amine

C9H10ClN3O2 — CID 115637328

IUPACN-(2-chloroprop-2-enyl)-4-methyl-3-nitropyridin-2-amine
SMILESC=C(Cl)CNc1nccc(C)c1[N+](=O)[O-]
InChIInChI=1S/C9H10ClN3O2/c1-6-3-4-11-9(8(6)13(14)15)12-5-7(2)10/h3-4H,2,5H2,1H3,(H,11,12)
InChIKeyXBRXNEBCUWTHHJ-UHFFFAOYSA-N
MW227.65 g/mol
LogP2.46
Rot. Bonds4

About N-(2-chloroprop-2-enyl)-4-methyl-3-nitropyridin-2-amine

N-(2-chloroprop-2-enyl)-4-methyl-3-nitropyridin-2-amine (PubChem CID 115637328) has the molecular formula C9H10ClN3O2 and a molecular weight of 227.65 g/mol. Its IUPAC name is N-(2-chloroprop-2-enyl)-4-methyl-3-nitropyridin-2-amine.

Molecular Properties

Compound NameN-(2-chloroprop-2-enyl)-4-methyl-3-nitropyridin-2-amine
PubChem CID115637328
Molecular FormulaC9H10ClN3O2
Molecular Weight227.65 g/mol
Exact Mass227.05
IUPAC NameN-(2-chloroprop-2-enyl)-4-methyl-3-nitropyridin-2-amine
SMILESC=C(Cl)CNc1nccc(C)c1[N+](=O)[O-]
InChIInChI=1S/C9H10ClN3O2/c1-6-3-4-11-9(8(6)13(14)15)12-5-7(2)10/h3-4H,2,5H2,1H3,(H,11,12)
InChIKeyXBRXNEBCUWTHHJ-UHFFFAOYSA-N
XLogP2.46
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.65
LogP ≤ 52.46
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

4-methyl-N-(3-methylbut-2-enyl)-3-nitropyridin-2-amine
CID 103525180
N-(cyclopropylmethyl)-2-[(4-methyl-3-nitro-2-pyridinyl)amino]acetamide
CID 133441885
4-methyl-N-[(4-methylphenyl)methyl]-3-nitropyridin-2-amine
CID 24903275
4-methyl-3-nitro-N-pentylpyridin-2-amine
CID 57153384
1-[[(4-methyl-3-nitro-2-pyridinyl)amino]methyl]cyclobutan-1-ol
CID 115629511
4-methyl-N-[(4-methyl-3-pyridinyl)methyl]-3-nitropyridin-2-amine
CID 114956616
4,4-dimethyl-5-[(4-methyl-3-nitro-2-pyridinyl)amino]pentan-1-ol
CID 103895848
2-chloro-N-(2-chloroprop-2-enyl)-6-methyl-5-nitropyrimidin-4-amine
CID 106195519
2-methyl-5-[(4-methyl-3-nitro-2-pyridinyl)amino]pentanoic acid
CID 113440749
1,1-dimethyl-2-(4-methyl-3-nitro-2-pyridinyl)hydrazine
CID 83025448
4-methyl-3-nitro-N-propan-2-ylpyridin-2-amine
CID 24903132
1-cyclopentyl-2-[(4-methyl-3-nitro-2-pyridinyl)amino]ethanol
CID 133306955

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroprop-2-enyl)-4-methyl-3-nitropyridin-2-amine?
The IUPAC name of N-(2-chloroprop-2-enyl)-4-methyl-3-nitropyridin-2-amine (CID 115637328) is N-(2-chloroprop-2-enyl)-4-methyl-3-nitropyridin-2-amine.
What is the SMILES notation for N-(2-chloroprop-2-enyl)-4-methyl-3-nitropyridin-2-amine?
The canonical SMILES for N-(2-chloroprop-2-enyl)-4-methyl-3-nitropyridin-2-amine is C=C(Cl)CNc1nccc(C)c1[N+](=O)[O-].
What is the InChIKey of N-(2-chloroprop-2-enyl)-4-methyl-3-nitropyridin-2-amine?
The InChIKey is XBRXNEBCUWTHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN3O2/c1-6-3-4-11-9(8(6)13(14)15)12-5-7(2)10/h3-4H,2,5H2,1H3,(H,11,12).
What are the key properties of N-(2-chloroprop-2-enyl)-4-methyl-3-nitropyridin-2-amine?
N-(2-chloroprop-2-enyl)-4-methyl-3-nitropyridin-2-amine has a molecular weight of 227.65 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroprop-2-enyl)-4-methyl-3-nitropyridin-2-amine is sourced from PubChem (CID 115637328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).