2-[(4-chlorophenyl)carbamoylamino]-N-[3-(5-nitrofuran-2-yl)prop-2-enylideneamino]acetamide

C16H14ClN5O5 — CID 71086661

IUPAC2-[(4-chlorophenyl)carbamoylamino]-N-[3-(5-nitrofuran-2-yl)prop-2-enylideneamino]acetamide
SMILESO=C(CNC(=O)Nc1ccc(Cl)cc1)NN=CC=Cc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C16H14ClN5O5/c17-11-3-5-12(6-4-11)20-16(24)18-10-14(23)21-19-9-1-2-13-7-8-15(27-13)22(25)26/h1-9H,10H2,(H,21,23)(H2,18,20,24)
InChIKeyZIOOYLDUELPPMR-UHFFFAOYSA-N
MW391.77 g/mol
LogP2.78
Rot. Bonds7

About 2-[(4-chlorophenyl)carbamoylamino]-N-[3-(5-nitrofuran-2-yl)prop-2-enylideneamino]acetamide

2-[(4-chlorophenyl)carbamoylamino]-N-[3-(5-nitrofuran-2-yl)prop-2-enylideneamino]acetamide (PubChem CID 71086661) has the molecular formula C16H14ClN5O5 and a molecular weight of 391.77 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)carbamoylamino]-N-[3-(5-nitrofuran-2-yl)prop-2-enylideneamino]acetamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)carbamoylamino]-N-[3-(5-nitrofuran-2-yl)prop-2-enylideneamino]acetamide
PubChem CID71086661
Molecular FormulaC16H14ClN5O5
Molecular Weight391.77 g/mol
Exact Mass391.07
IUPAC Name2-[(4-chlorophenyl)carbamoylamino]-N-[3-(5-nitrofuran-2-yl)prop-2-enylideneamino]acetamide
SMILESO=C(CNC(=O)Nc1ccc(Cl)cc1)NN=CC=Cc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C16H14ClN5O5/c17-11-3-5-12(6-4-11)20-16(24)18-10-14(23)21-19-9-1-2-13-7-8-15(27-13)22(25)26/h1-9H,10H2,(H,21,23)(H2,18,20,24)
InChIKeyZIOOYLDUELPPMR-UHFFFAOYSA-N
XLogP2.78
TPSA138.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.77
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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'-[(E)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]oxamide
CID 23424395
5-nitro-N-[(E)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]furan-2-carboxamide
CID 23424385
N-[(Z)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]benzamide
CID 6146777
bis(N'-ethyl-N-[(E)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]carbamimidothioate);palladium(2+)
CID 11982845
1-[(E)-[(2E,4E)-5-(5-nitrofuran-2-yl)penta-2,4-dienylidene]amino]-3-prop-2-enylthiourea
CID 46225748
N-[2-[(2E)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 6893438
4-tert-butyl-N-[2-[(2Z)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 6382765
3-(6-methoxy-3-pyridinyl)-N-[3-(5-nitrofuran-2-yl)prop-2-enylideneamino]prop-2-enamide
CID 54287634
4-hydroxy-N-[(Z)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]-1-oxo-2H-isoquinoline-3-carboxamide
CID 71086640
2-[4-[hydroxy-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]-5,5-dimethyl-2-oxo-3-[4-(trifluoromethyl)phenyl]imidazolidin-1-yl]-N-[3-(5-nitrofuran-2-yl)prop-2-enylideneamino]acetamide
CID 123689799
N-[2-[2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-2-oxoethyl]pyridine-3-carboxamide
CID 3417730
2-[5,5-dimethyl-1-[2-[2-[3-(5-nitrofuran-2-yl)prop-2-enylidene]hydrazinyl]-2-oxoethyl]-2-oxo-3-[4-(trifluoromethyl)phenyl]imidazolidin-4-yl]-2-hydroxy-N-[4-(trifluoromethyl)phenyl]acetamide
CID 123871845

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)carbamoylamino]-N-[3-(5-nitrofuran-2-yl)prop-2-enylideneamino]acetamide?
The IUPAC name of 2-[(4-chlorophenyl)carbamoylamino]-N-[3-(5-nitrofuran-2-yl)prop-2-enylideneamino]acetamide (CID 71086661) is 2-[(4-chlorophenyl)carbamoylamino]-N-[3-(5-nitrofuran-2-yl)prop-2-enylideneamino]acetamide.
What is the SMILES notation for 2-[(4-chlorophenyl)carbamoylamino]-N-[3-(5-nitrofuran-2-yl)prop-2-enylideneamino]acetamide?
The canonical SMILES for 2-[(4-chlorophenyl)carbamoylamino]-N-[3-(5-nitrofuran-2-yl)prop-2-enylideneamino]acetamide is O=C(CNC(=O)Nc1ccc(Cl)cc1)NN=CC=Cc1ccc([N+](=O)[O-])o1.
What is the InChIKey of 2-[(4-chlorophenyl)carbamoylamino]-N-[3-(5-nitrofuran-2-yl)prop-2-enylideneamino]acetamide?
The InChIKey is ZIOOYLDUELPPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN5O5/c17-11-3-5-12(6-4-11)20-16(24)18-10-14(23)21-19-9-1-2-13-7-8-15(27-13)22(25)26/h1-9H,10H2,(H,21,23)(H2,18,20,24).
What are the key properties of 2-[(4-chlorophenyl)carbamoylamino]-N-[3-(5-nitrofuran-2-yl)prop-2-enylideneamino]acetamide?
2-[(4-chlorophenyl)carbamoylamino]-N-[3-(5-nitrofuran-2-yl)prop-2-enylideneamino]acetamide has a molecular weight of 391.77 g/mol, XLogP of 2.78, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)carbamoylamino]-N-[3-(5-nitrofuran-2-yl)prop-2-enylideneamino]acetamide is sourced from PubChem (CID 71086661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).