4-[3-(2-nitrophenyl)prop-2-enoylamino]pentanoic acid

C14H16N2O5 — CID 77020458

IUPAC4-[3-(2-nitrophenyl)prop-2-enoylamino]pentanoic acid
SMILESCC(CCC(=O)O)NC(=O)C=Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H16N2O5/c1-10(6-9-14(18)19)15-13(17)8-7-11-4-2-3-5-12(11)16(20)21/h2-5,7-8,10H,6,9H2,1H3,(H,15,17)(H,18,19)
InChIKeyMYJROPRSSWLKJM-UHFFFAOYSA-N
MW292.29 g/mol
LogP1.98
Rot. Bonds7

About 4-[3-(2-nitrophenyl)prop-2-enoylamino]pentanoic acid

4-[3-(2-nitrophenyl)prop-2-enoylamino]pentanoic acid (PubChem CID 77020458) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is 4-[3-(2-nitrophenyl)prop-2-enoylamino]pentanoic acid.

Molecular Properties

Compound Name4-[3-(2-nitrophenyl)prop-2-enoylamino]pentanoic acid
PubChem CID77020458
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Name4-[3-(2-nitrophenyl)prop-2-enoylamino]pentanoic acid
SMILESCC(CCC(=O)O)NC(=O)C=Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H16N2O5/c1-10(6-9-14(18)19)15-13(17)8-7-11-4-2-3-5-12(11)16(20)21/h2-5,7-8,10H,6,9H2,1H3,(H,15,17)(H,18,19)
InChIKeyMYJROPRSSWLKJM-UHFFFAOYSA-N
XLogP1.98
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

N-(4-hydroxybutan-2-yl)-3-(2-nitrophenyl)prop-2-enamide
CID 3095163
(E)-3-(2-nitrophenyl)-N-[(2S)-4-phenylbutan-2-yl]prop-2-enamide
CID 889264
(Z)-3-(2-nitrophenyl)-N-[(2S)-4-phenylbutan-2-yl]prop-2-enamide
CID 2186661
4-[3-(2-methylphenyl)prop-2-enoylamino]pentanoic acid
CID 77020437
2-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]pentanoic acid
CID 43630377
(Z)-5-(2-nitrophenyl)-3-oxopent-4-enoic acid
CID 70083415
3-(2-nitrophenyl)-N-(2-phenylpropyl)prop-2-enamide
CID 75127327
(E)-N-[1-(4-ethylphenyl)ethyl]-3-(2-nitrophenyl)prop-2-enamide
CID 17327125
(E)-N'-acetyl-3-(2-nitrophenyl)prop-2-enehydrazide
CID 30769477
(E)-N-[(2-methylphenyl)methyl]-3-(2-nitrophenyl)prop-2-enamide
CID 9104688
(E)-N-(2-methylprop-2-enyl)-3-(2-nitrophenyl)prop-2-enamide
CID 114618670
(E)-4-(2-nitrophenyl)but-3-en-2-one
CID 5363790

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-nitrophenyl)prop-2-enoylamino]pentanoic acid?
The IUPAC name of 4-[3-(2-nitrophenyl)prop-2-enoylamino]pentanoic acid (CID 77020458) is 4-[3-(2-nitrophenyl)prop-2-enoylamino]pentanoic acid.
What is the SMILES notation for 4-[3-(2-nitrophenyl)prop-2-enoylamino]pentanoic acid?
The canonical SMILES for 4-[3-(2-nitrophenyl)prop-2-enoylamino]pentanoic acid is CC(CCC(=O)O)NC(=O)C=Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of 4-[3-(2-nitrophenyl)prop-2-enoylamino]pentanoic acid?
The InChIKey is MYJROPRSSWLKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-10(6-9-14(18)19)15-13(17)8-7-11-4-2-3-5-12(11)16(20)21/h2-5,7-8,10H,6,9H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 4-[3-(2-nitrophenyl)prop-2-enoylamino]pentanoic acid?
4-[3-(2-nitrophenyl)prop-2-enoylamino]pentanoic acid has a molecular weight of 292.29 g/mol, XLogP of 1.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-nitrophenyl)prop-2-enoylamino]pentanoic acid is sourced from PubChem (CID 77020458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).