4-nitro-N-prop-2-enylquinoline-2-carboxamide

C13H11N3O3 — CID 67636234

IUPAC4-nitro-N-prop-2-enylquinoline-2-carboxamide
SMILESC=CCNC(=O)c1cc([N+](=O)[O-])c2ccccc2n1
InChIInChI=1S/C13H11N3O3/c1-2-7-14-13(17)11-8-12(16(18)19)9-5-3-4-6-10(9)15-11/h2-6,8H,1,7H2,(H,14,17)
InChIKeyMKPOZFQXYAESKG-UHFFFAOYSA-N
MW257.25 g/mol
LogP2.06
Rot. Bonds4

About 4-nitro-N-prop-2-enylquinoline-2-carboxamide

4-nitro-N-prop-2-enylquinoline-2-carboxamide (PubChem CID 67636234) has the molecular formula C13H11N3O3 and a molecular weight of 257.25 g/mol. Its IUPAC name is 4-nitro-N-prop-2-enylquinoline-2-carboxamide.

Molecular Properties

Compound Name4-nitro-N-prop-2-enylquinoline-2-carboxamide
PubChem CID67636234
Molecular FormulaC13H11N3O3
Molecular Weight257.25 g/mol
Exact Mass257.08
IUPAC Name4-nitro-N-prop-2-enylquinoline-2-carboxamide
SMILESC=CCNC(=O)c1cc([N+](=O)[O-])c2ccccc2n1
InChIInChI=1S/C13H11N3O3/c1-2-7-14-13(17)11-8-12(16(18)19)9-5-3-4-6-10(9)15-11/h2-6,8H,1,7H2,(H,14,17)
InChIKeyMKPOZFQXYAESKG-UHFFFAOYSA-N
XLogP2.06
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-nitro-N-prop-2-enylquinoline-2-sulfonamide
CID 67637230
4-nitro-2-prop-2-enylsulfanylquinoline
CID 67636375
1-(2-nitrophenyl)-N-prop-2-enylpyrazole-3-carboxamide
CID 64590411
4-nitro-2-prop-2-enylsulfonylquinoline
CID 67636948
1-[(2-nitrophenoxy)methyl]-N-prop-2-enylpyrazole-3-carboxamide
CID 19273956
5-nitro-2-(2-phenylethynylsulfanyl)-N-prop-2-enylbenzamide
CID 102051451
3-nitro-N-prop-2-enylbenzamide
CID 2832220
2-[(E)-2-chloroethenyl]-4-nitroquinoline
CID 19035003
2-(3,4-dichlorophenyl)-N-prop-2-enylquinoline-4-carboxamide
CID 5209906
N-prop-2-enyl-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxamide
CID 46531624
2-methoxy-6-nitro-N-prop-2-enylbenzamide
CID 81420346
4-nitro-2-(trifluoromethyl)quinoline
CID 19034696

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-prop-2-enylquinoline-2-carboxamide?
The IUPAC name of 4-nitro-N-prop-2-enylquinoline-2-carboxamide (CID 67636234) is 4-nitro-N-prop-2-enylquinoline-2-carboxamide.
What is the SMILES notation for 4-nitro-N-prop-2-enylquinoline-2-carboxamide?
The canonical SMILES for 4-nitro-N-prop-2-enylquinoline-2-carboxamide is C=CCNC(=O)c1cc([N+](=O)[O-])c2ccccc2n1.
What is the InChIKey of 4-nitro-N-prop-2-enylquinoline-2-carboxamide?
The InChIKey is MKPOZFQXYAESKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3/c1-2-7-14-13(17)11-8-12(16(18)19)9-5-3-4-6-10(9)15-11/h2-6,8H,1,7H2,(H,14,17).
What are the key properties of 4-nitro-N-prop-2-enylquinoline-2-carboxamide?
4-nitro-N-prop-2-enylquinoline-2-carboxamide has a molecular weight of 257.25 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-prop-2-enylquinoline-2-carboxamide is sourced from PubChem (CID 67636234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).