2-chloro-5-nitro-N,N-bis(prop-2-enyl)pyridine-4-carboxamide

C12H12ClN3O3 — CID 103730747

IUPAC2-chloro-5-nitro-N,N-bis(prop-2-enyl)pyridine-4-carboxamide
SMILESC=CCN(CC=C)C(=O)c1cc(Cl)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H12ClN3O3/c1-3-5-15(6-4-2)12(17)9-7-11(13)14-8-10(9)16(18)19/h3-4,7-8H,1-2,5-6H2
InChIKeyDJDUWJMQVRFOPB-UHFFFAOYSA-N
MW281.70 g/mol
LogP2.46
Rot. Bonds6

About 2-chloro-5-nitro-N,N-bis(prop-2-enyl)pyridine-4-carboxamide

2-chloro-5-nitro-N,N-bis(prop-2-enyl)pyridine-4-carboxamide (PubChem CID 103730747) has the molecular formula C12H12ClN3O3 and a molecular weight of 281.70 g/mol. Its IUPAC name is 2-chloro-5-nitro-N,N-bis(prop-2-enyl)pyridine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-5-nitro-N,N-bis(prop-2-enyl)pyridine-4-carboxamide
PubChem CID103730747
Molecular FormulaC12H12ClN3O3
Molecular Weight281.70 g/mol
Exact Mass281.06
IUPAC Name2-chloro-5-nitro-N,N-bis(prop-2-enyl)pyridine-4-carboxamide
SMILESC=CCN(CC=C)C(=O)c1cc(Cl)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H12ClN3O3/c1-3-5-15(6-4-2)12(17)9-7-11(13)14-8-10(9)16(18)19/h3-4,7-8H,1-2,5-6H2
InChIKeyDJDUWJMQVRFOPB-UHFFFAOYSA-N
XLogP2.46
TPSA76.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.70
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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

2-chloro-N,N-bis(2-cyanoethyl)-5-nitropyridine-4-carboxamide
CID 103733187
2-chloro-N-ethyl-N-(3-hydroxypropyl)-5-nitropyridine-4-carboxamide
CID 103855583
2,5-dichloro-N-(2-hydroxyethyl)-N-prop-2-enylpyridine-4-carboxamide
CID 114918916
2-chloro-N-methyl-N-(2-methylbutan-2-yl)-5-nitropyridine-4-carboxamide
CID 103733883
2-chloro-3-nitro-N,N-bis(prop-2-enyl)pyridine-4-carboxamide
CID 64857246
2,5-dichloro-N-prop-2-enyl-N-propylpyridine-4-carboxamide
CID 114918763
2-chloro-N-methyl-N-(2-methylsulfanylethyl)-5-nitropyridine-4-carboxamide
CID 103747642
5-chloro-N-(2-hydroxyethyl)-2-nitro-N-prop-2-enylbenzamide
CID 115776034
3-chloro-4-nitro-N,N-bis(prop-2-enyl)benzamide
CID 82781671
5-amino-2-chloro-N-(2-hydroxyethyl)-N-prop-2-enylpyridine-4-carboxamide
CID 114089582
2-chloro-N-[(3-hydroxycyclobutyl)methyl]-N-methyl-5-nitropyridine-4-carboxamide
CID 102737716
2-chloro-N-(cyanomethyl)-5-nitro-N-propan-2-ylpyridine-4-carboxamide
CID 103758649

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-nitro-N,N-bis(prop-2-enyl)pyridine-4-carboxamide?
The IUPAC name of 2-chloro-5-nitro-N,N-bis(prop-2-enyl)pyridine-4-carboxamide (CID 103730747) is 2-chloro-5-nitro-N,N-bis(prop-2-enyl)pyridine-4-carboxamide.
What is the SMILES notation for 2-chloro-5-nitro-N,N-bis(prop-2-enyl)pyridine-4-carboxamide?
The canonical SMILES for 2-chloro-5-nitro-N,N-bis(prop-2-enyl)pyridine-4-carboxamide is C=CCN(CC=C)C(=O)c1cc(Cl)ncc1[N+](=O)[O-].
What is the InChIKey of 2-chloro-5-nitro-N,N-bis(prop-2-enyl)pyridine-4-carboxamide?
The InChIKey is DJDUWJMQVRFOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O3/c1-3-5-15(6-4-2)12(17)9-7-11(13)14-8-10(9)16(18)19/h3-4,7-8H,1-2,5-6H2.
What are the key properties of 2-chloro-5-nitro-N,N-bis(prop-2-enyl)pyridine-4-carboxamide?
2-chloro-5-nitro-N,N-bis(prop-2-enyl)pyridine-4-carboxamide has a molecular weight of 281.70 g/mol, XLogP of 2.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-nitro-N,N-bis(prop-2-enyl)pyridine-4-carboxamide is sourced from PubChem (CID 103730747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).