N-[(3-nitrophenyl)-(prop-2-enoylamino)methyl]prop-2-enamide

C13H13N3O4 — CID 2268704

IUPACN-[(3-nitrophenyl)-(prop-2-enoylamino)methyl]prop-2-enamide
SMILESC=CC(=O)NC(NC(=O)C=C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H13N3O4/c1-3-11(17)14-13(15-12(18)4-2)9-6-5-7-10(8-9)16(19)20/h3-8,13H,1-2H2,(H,14,17)(H,15,18)
InChIKeyJNHDBJCXXGQODI-UHFFFAOYSA-N
MW275.26 g/mol
LogP1.20
Rot. Bonds6

About N-[(3-nitrophenyl)-(prop-2-enoylamino)methyl]prop-2-enamide

N-[(3-nitrophenyl)-(prop-2-enoylamino)methyl]prop-2-enamide (PubChem CID 2268704) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is N-[(3-nitrophenyl)-(prop-2-enoylamino)methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[(3-nitrophenyl)-(prop-2-enoylamino)methyl]prop-2-enamide
PubChem CID2268704
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC NameN-[(3-nitrophenyl)-(prop-2-enoylamino)methyl]prop-2-enamide
SMILESC=CC(=O)NC(NC(=O)C=C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H13N3O4/c1-3-11(17)14-13(15-12(18)4-2)9-6-5-7-10(8-9)16(19)20/h3-8,13H,1-2H2,(H,14,17)(H,15,18)
InChIKeyJNHDBJCXXGQODI-UHFFFAOYSA-N
XLogP1.20
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3-nitrophenyl)-(prop-2-enoylamino)methyl]prop-2-enamide?
The IUPAC name of N-[(3-nitrophenyl)-(prop-2-enoylamino)methyl]prop-2-enamide (CID 2268704) is N-[(3-nitrophenyl)-(prop-2-enoylamino)methyl]prop-2-enamide.
What is the SMILES notation for N-[(3-nitrophenyl)-(prop-2-enoylamino)methyl]prop-2-enamide?
The canonical SMILES for N-[(3-nitrophenyl)-(prop-2-enoylamino)methyl]prop-2-enamide is C=CC(=O)NC(NC(=O)C=C)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[(3-nitrophenyl)-(prop-2-enoylamino)methyl]prop-2-enamide?
The InChIKey is JNHDBJCXXGQODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c1-3-11(17)14-13(15-12(18)4-2)9-6-5-7-10(8-9)16(19)20/h3-8,13H,1-2H2,(H,14,17)(H,15,18).
What are the key properties of N-[(3-nitrophenyl)-(prop-2-enoylamino)methyl]prop-2-enamide?
N-[(3-nitrophenyl)-(prop-2-enoylamino)methyl]prop-2-enamide has a molecular weight of 275.26 g/mol, XLogP of 1.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-nitrophenyl)-(prop-2-enoylamino)methyl]prop-2-enamide is sourced from PubChem (CID 2268704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).