4-[(3-nitrophenyl)carbamoylamino]cyclopent-2-ene-1-carboxylic acid

C13H13N3O5 — CID 79193448

IUPAC4-[(3-nitrophenyl)carbamoylamino]cyclopent-2-ene-1-carboxylic acid
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)NC1C=CC(C(=O)O)C1
InChIInChI=1S/C13H13N3O5/c17-12(18)8-4-5-10(6-8)15-13(19)14-9-2-1-3-11(7-9)16(20)21/h1-5,7-8,10H,6H2,(H,17,18)(H2,14,15,19)
InChIKeyYDOMYIFGPSHNNO-UHFFFAOYSA-N
MW291.26 g/mol
LogP1.75
Rot. Bonds4

About 4-[(3-nitrophenyl)carbamoylamino]cyclopent-2-ene-1-carboxylic acid

4-[(3-nitrophenyl)carbamoylamino]cyclopent-2-ene-1-carboxylic acid (PubChem CID 79193448) has the molecular formula C13H13N3O5 and a molecular weight of 291.26 g/mol. Its IUPAC name is 4-[(3-nitrophenyl)carbamoylamino]cyclopent-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[(3-nitrophenyl)carbamoylamino]cyclopent-2-ene-1-carboxylic acid
PubChem CID79193448
Molecular FormulaC13H13N3O5
Molecular Weight291.26 g/mol
Exact Mass291.09
IUPAC Name4-[(3-nitrophenyl)carbamoylamino]cyclopent-2-ene-1-carboxylic acid
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)NC1C=CC(C(=O)O)C1
InChIInChI=1S/C13H13N3O5/c17-12(18)8-4-5-10(6-8)15-13(19)14-9-2-1-3-11(7-9)16(20)21/h1-5,7-8,10H,6H2,(H,17,18)(H2,14,15,19)
InChIKeyYDOMYIFGPSHNNO-UHFFFAOYSA-N
XLogP1.75
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 51.75
H-Bond Donors ≤ 53
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

1-(3-nitrophenyl)-3-piperidin-4-ylurea
CID 43167665
1-(3-hydroxyphenyl)-3-(3-nitrophenyl)urea
CID 28540569
1-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-nitrophenyl)urea
CID 7462537
1-[(3-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62095390
(1R,4Z,8R)-N-(3-nitrophenyl)bicyclo[6.1.0]non-4-ene-9-carboxamide
CID 5390129
1-[3-(3-nitrophenyl)phenyl]-3-phenylurea
CID 110446797
1-(3-nitrophenyl)-3-[(3R)-piperidin-3-yl]urea
CID 95400189
N-methyl-4-[(3-nitrophenyl)carbamoylamino]cyclohexane-1-carboxamide
CID 60600666
(1S,6S)-6-[(3-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 776384
1-[(3-nitrophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 43341699
(1S,4Z,8E,12R)-N-(3-nitrophenyl)bicyclo[10.1.0]trideca-4,8-diene-13-carboxamide
CID 7719959
trimethyl-[(1S,2S)-2-[(3-nitrophenyl)carbamoylamino]cyclohexyl]azanium
CID 177446626

Frequently Asked Questions

What is the IUPAC name of 4-[(3-nitrophenyl)carbamoylamino]cyclopent-2-ene-1-carboxylic acid?
The IUPAC name of 4-[(3-nitrophenyl)carbamoylamino]cyclopent-2-ene-1-carboxylic acid (CID 79193448) is 4-[(3-nitrophenyl)carbamoylamino]cyclopent-2-ene-1-carboxylic acid.
What is the SMILES notation for 4-[(3-nitrophenyl)carbamoylamino]cyclopent-2-ene-1-carboxylic acid?
The canonical SMILES for 4-[(3-nitrophenyl)carbamoylamino]cyclopent-2-ene-1-carboxylic acid is O=C(Nc1cccc([N+](=O)[O-])c1)NC1C=CC(C(=O)O)C1.
What is the InChIKey of 4-[(3-nitrophenyl)carbamoylamino]cyclopent-2-ene-1-carboxylic acid?
The InChIKey is YDOMYIFGPSHNNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O5/c17-12(18)8-4-5-10(6-8)15-13(19)14-9-2-1-3-11(7-9)16(20)21/h1-5,7-8,10H,6H2,(H,17,18)(H2,14,15,19).
What are the key properties of 4-[(3-nitrophenyl)carbamoylamino]cyclopent-2-ene-1-carboxylic acid?
4-[(3-nitrophenyl)carbamoylamino]cyclopent-2-ene-1-carboxylic acid has a molecular weight of 291.26 g/mol, XLogP of 1.75, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-nitrophenyl)carbamoylamino]cyclopent-2-ene-1-carboxylic acid is sourced from PubChem (CID 79193448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).