5-[cyclopropyl-[(4-nitrophenyl)methyl]carbamoyl]furan-2-carboxylic acid

C16H14N2O6 — CID 120690672

IUPAC5-[cyclopropyl-[(4-nitrophenyl)methyl]carbamoyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(C(=O)N(Cc2ccc([N+](=O)[O-])cc2)C2CC2)o1
InChIInChI=1S/C16H14N2O6/c19-15(13-7-8-14(24-13)16(20)21)17(11-5-6-11)9-10-1-3-12(4-2-10)18(22)23/h1-4,7-8,11H,5-6,9H2,(H,20,21)
InChIKeyJWCGONNAYBFTDV-UHFFFAOYSA-N
MW330.30 g/mol
LogP2.69
Rot. Bonds6

About 5-[cyclopropyl-[(4-nitrophenyl)methyl]carbamoyl]furan-2-carboxylic acid

5-[cyclopropyl-[(4-nitrophenyl)methyl]carbamoyl]furan-2-carboxylic acid (PubChem CID 120690672) has the molecular formula C16H14N2O6 and a molecular weight of 330.30 g/mol. Its IUPAC name is 5-[cyclopropyl-[(4-nitrophenyl)methyl]carbamoyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[cyclopropyl-[(4-nitrophenyl)methyl]carbamoyl]furan-2-carboxylic acid
PubChem CID120690672
Molecular FormulaC16H14N2O6
Molecular Weight330.30 g/mol
Exact Mass330.09
IUPAC Name5-[cyclopropyl-[(4-nitrophenyl)methyl]carbamoyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(C(=O)N(Cc2ccc([N+](=O)[O-])cc2)C2CC2)o1
InChIInChI=1S/C16H14N2O6/c19-15(13-7-8-14(24-13)16(20)21)17(11-5-6-11)9-10-1-3-12(4-2-10)18(22)23/h1-4,7-8,11H,5-6,9H2,(H,20,21)
InChIKeyJWCGONNAYBFTDV-UHFFFAOYSA-N
XLogP2.69
TPSA113.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[cyclopropyl-[(4-nitrophenyl)methyl]amino]-2-methyl-3-oxopropanoic acid
CID 122065850
(2R)-2-amino-N-cyclopropyl-N-[(4-nitrophenyl)methyl]propanamide
CID 99704867
2-[cyclopropyl-[(4-nitrophenyl)methyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 120977540
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-4-nitrobenzamide
CID 9298236
N-cyclopropyl-5-nitro-N-[(4-propan-2-ylphenyl)methyl]furan-2-carboxamide
CID 31784519
3-[2-[cyclopropyl-[(4-nitrophenyl)methyl]amino]-2-oxoethyl]benzoic acid
CID 120690673
N-cyclopropyl-N-[(4-nitrophenyl)methyl]-3H-benzimidazole-5-carboxamide
CID 91646641
5-[(4-nitrophenyl)methylsulfanyl]furan-2-carboxylic acid
CID 63943923
N-cyclopropyl-N-[(4-fluorophenyl)methyl]-2-(4-nitrophenoxy)acetamide
CID 18200592
N-cyclopropyl-N-[(4-methylphenyl)methyl]-5-nitro-1-benzothiophene-2-carboxamide
CID 32589886
9-amino-N-cyclopropyl-N-[(4-nitrophenyl)methyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120993785
5-bromo-N-cyclopropyl-N-[(4-fluorophenyl)methyl]furan-2-carboxamide
CID 60666540

Frequently Asked Questions

What is the IUPAC name of 5-[cyclopropyl-[(4-nitrophenyl)methyl]carbamoyl]furan-2-carboxylic acid?
The IUPAC name of 5-[cyclopropyl-[(4-nitrophenyl)methyl]carbamoyl]furan-2-carboxylic acid (CID 120690672) is 5-[cyclopropyl-[(4-nitrophenyl)methyl]carbamoyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[cyclopropyl-[(4-nitrophenyl)methyl]carbamoyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[cyclopropyl-[(4-nitrophenyl)methyl]carbamoyl]furan-2-carboxylic acid is O=C(O)c1ccc(C(=O)N(Cc2ccc([N+](=O)[O-])cc2)C2CC2)o1.
What is the InChIKey of 5-[cyclopropyl-[(4-nitrophenyl)methyl]carbamoyl]furan-2-carboxylic acid?
The InChIKey is JWCGONNAYBFTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O6/c19-15(13-7-8-14(24-13)16(20)21)17(11-5-6-11)9-10-1-3-12(4-2-10)18(22)23/h1-4,7-8,11H,5-6,9H2,(H,20,21).
What are the key properties of 5-[cyclopropyl-[(4-nitrophenyl)methyl]carbamoyl]furan-2-carboxylic acid?
5-[cyclopropyl-[(4-nitrophenyl)methyl]carbamoyl]furan-2-carboxylic acid has a molecular weight of 330.30 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[cyclopropyl-[(4-nitrophenyl)methyl]carbamoyl]furan-2-carboxylic acid is sourced from PubChem (CID 120690672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).