6-amino-5-chloro-N-[(3-nitrophenyl)methyl]-N-prop-2-enylpyridine-3-carboxamide

C16H15ClN4O3 — CID 71934368

IUPAC6-amino-5-chloro-N-[(3-nitrophenyl)methyl]-N-prop-2-enylpyridine-3-carboxamide
SMILESC=CCN(Cc1cccc([N+](=O)[O-])c1)C(=O)c1cnc(N)c(Cl)c1
InChIInChI=1S/C16H15ClN4O3/c1-2-6-20(10-11-4-3-5-13(7-11)21(23)24)16(22)12-8-14(17)15(18)19-9-12/h2-5,7-9H,1,6,10H2,(H2,18,19)
InChIKeyQLOSEUGJGFGWKQ-UHFFFAOYSA-N
MW346.77 g/mol
LogP3.05
Rot. Bonds6

About 6-amino-5-chloro-N-[(3-nitrophenyl)methyl]-N-prop-2-enylpyridine-3-carboxamide

6-amino-5-chloro-N-[(3-nitrophenyl)methyl]-N-prop-2-enylpyridine-3-carboxamide (PubChem CID 71934368) has the molecular formula C16H15ClN4O3 and a molecular weight of 346.77 g/mol. Its IUPAC name is 6-amino-5-chloro-N-[(3-nitrophenyl)methyl]-N-prop-2-enylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-amino-5-chloro-N-[(3-nitrophenyl)methyl]-N-prop-2-enylpyridine-3-carboxamide
PubChem CID71934368
Molecular FormulaC16H15ClN4O3
Molecular Weight346.77 g/mol
Exact Mass346.08
IUPAC Name6-amino-5-chloro-N-[(3-nitrophenyl)methyl]-N-prop-2-enylpyridine-3-carboxamide
SMILESC=CCN(Cc1cccc([N+](=O)[O-])c1)C(=O)c1cnc(N)c(Cl)c1
InChIInChI=1S/C16H15ClN4O3/c1-2-6-20(10-11-4-3-5-13(7-11)21(23)24)16(22)12-8-14(17)15(18)19-9-12/h2-5,7-9H,1,6,10H2,(H2,18,19)
InChIKeyQLOSEUGJGFGWKQ-UHFFFAOYSA-N
XLogP3.05
TPSA102.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.77
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

3-amino-N-[(3-nitrophenyl)methyl]-N-prop-2-enylpropanamide
CID 119308763
N-[(3-nitrophenyl)methyl]-1-phenyl-N-prop-2-enyltriazole-4-carboxamide
CID 86863476
N-ethyl-3-nitro-N-prop-2-enylbenzamide
CID 84558938
2-(cyclopropylmethylamino)-N-[(3-nitrophenyl)methyl]-N-prop-2-enylacetamide
CID 119758126
2-[(3-nitrophenyl)methyl-prop-2-enylamino]ethanol
CID 111423236
2-[[2-(3-nitrophenyl)acetyl]-prop-2-enylamino]acetic acid
CID 104541001
N-[(3-nitrophenyl)methyl]-5-[(2-oxo-1-pyridinyl)methyl]-N-prop-2-enylfuran-2-carboxamide
CID 86863451
3-chloro-4-nitro-N,N-bis(prop-2-enyl)benzamide
CID 82781671
N-[(3-nitrophenyl)methyl]-N-prop-2-enylpiperidine-3-carboxamide
CID 119308773
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[(3-nitrophenyl)methyl]-N-prop-2-enylacetamide
CID 119758128
N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-4-nitro-N-prop-2-enylbenzamide
CID 42663050
1-methyl-3-[2-(3-nitrophenyl)ethyl]-1-prop-2-enylurea
CID 91649765

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-chloro-N-[(3-nitrophenyl)methyl]-N-prop-2-enylpyridine-3-carboxamide?
The IUPAC name of 6-amino-5-chloro-N-[(3-nitrophenyl)methyl]-N-prop-2-enylpyridine-3-carboxamide (CID 71934368) is 6-amino-5-chloro-N-[(3-nitrophenyl)methyl]-N-prop-2-enylpyridine-3-carboxamide.
What is the SMILES notation for 6-amino-5-chloro-N-[(3-nitrophenyl)methyl]-N-prop-2-enylpyridine-3-carboxamide?
The canonical SMILES for 6-amino-5-chloro-N-[(3-nitrophenyl)methyl]-N-prop-2-enylpyridine-3-carboxamide is C=CCN(Cc1cccc([N+](=O)[O-])c1)C(=O)c1cnc(N)c(Cl)c1.
What is the InChIKey of 6-amino-5-chloro-N-[(3-nitrophenyl)methyl]-N-prop-2-enylpyridine-3-carboxamide?
The InChIKey is QLOSEUGJGFGWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O3/c1-2-6-20(10-11-4-3-5-13(7-11)21(23)24)16(22)12-8-14(17)15(18)19-9-12/h2-5,7-9H,1,6,10H2,(H2,18,19).
What are the key properties of 6-amino-5-chloro-N-[(3-nitrophenyl)methyl]-N-prop-2-enylpyridine-3-carboxamide?
6-amino-5-chloro-N-[(3-nitrophenyl)methyl]-N-prop-2-enylpyridine-3-carboxamide has a molecular weight of 346.77 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-chloro-N-[(3-nitrophenyl)methyl]-N-prop-2-enylpyridine-3-carboxamide is sourced from PubChem (CID 71934368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).