(Z)-3-nitro-2-[(3-nitrophenyl)carbamoyl]prop-2-enoic acid

C10H7N3O7 — CID 142664521

IUPAC(Z)-3-nitro-2-[(3-nitrophenyl)carbamoyl]prop-2-enoic acid
SMILESO=C(O)/C(=C\[N+](=O)[O-])C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H7N3O7/c14-9(8(10(15)16)5-12(17)18)11-6-2-1-3-7(4-6)13(19)20/h1-5H,(H,11,14)(H,15,16)/b8-5-
InChIKeyRYLPLUBLCOMBNR-YVMONPNESA-N
MW281.18 g/mol
LogP0.78
Rot. Bonds5

About (Z)-3-nitro-2-[(3-nitrophenyl)carbamoyl]prop-2-enoic acid

(Z)-3-nitro-2-[(3-nitrophenyl)carbamoyl]prop-2-enoic acid (PubChem CID 142664521) has the molecular formula C10H7N3O7 and a molecular weight of 281.18 g/mol. Its IUPAC name is (Z)-3-nitro-2-[(3-nitrophenyl)carbamoyl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-nitro-2-[(3-nitrophenyl)carbamoyl]prop-2-enoic acid
PubChem CID142664521
Molecular FormulaC10H7N3O7
Molecular Weight281.18 g/mol
Exact Mass281.03
IUPAC Name(Z)-3-nitro-2-[(3-nitrophenyl)carbamoyl]prop-2-enoic acid
SMILESO=C(O)/C(=C\[N+](=O)[O-])C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H7N3O7/c14-9(8(10(15)16)5-12(17)18)11-6-2-1-3-7(4-6)13(19)20/h1-5H,(H,11,14)(H,15,16)/b8-5-
InChIKeyRYLPLUBLCOMBNR-YVMONPNESA-N
XLogP0.78
TPSA152.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.18
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', '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'-(3-fluorophenyl)-N-(3-nitrophenyl)oxamide
CID 108513374
N'-(3,5-dimethylphenyl)-N-(3-nitrophenyl)oxamide
CID 45001006
ethane;N-(3-nitrophenyl)acetamide
CID 90876834
2-methyl-N-(3-nitrophenyl)pent-2-enamide
CID 75895988
2-[[2-(3-nitroanilino)-2-oxoacetyl]amino]benzoic acid
CID 3901813
N-(4-acetylphenyl)-N'-(3-nitrophenyl)oxamide
CID 108513258
2-iodo-N-(3-nitrophenyl)acetamide
CID 12611682
ethane;N-(3-nitrophenyl)prop-2-enamide
CID 142347687
N'-(3-nitrophenyl)-N-(4-propan-2-ylphenyl)oxamide
CID 45001038
N'-(3-nitrophenyl)-N-[4-(trifluoromethyl)phenyl]oxamide
CID 108513404
N'-(2-bromophenyl)-N-(3-nitrophenyl)oxamide
CID 108513373
N-(2-chloroethyl)-N'-(3-nitrophenyl)oxamide
CID 108513255

Frequently Asked Questions

What is the IUPAC name of (Z)-3-nitro-2-[(3-nitrophenyl)carbamoyl]prop-2-enoic acid?
The IUPAC name of (Z)-3-nitro-2-[(3-nitrophenyl)carbamoyl]prop-2-enoic acid (CID 142664521) is (Z)-3-nitro-2-[(3-nitrophenyl)carbamoyl]prop-2-enoic acid.
What is the SMILES notation for (Z)-3-nitro-2-[(3-nitrophenyl)carbamoyl]prop-2-enoic acid?
The canonical SMILES for (Z)-3-nitro-2-[(3-nitrophenyl)carbamoyl]prop-2-enoic acid is O=C(O)/C(=C\[N+](=O)[O-])C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (Z)-3-nitro-2-[(3-nitrophenyl)carbamoyl]prop-2-enoic acid?
The InChIKey is RYLPLUBLCOMBNR-YVMONPNESA-N. The full InChI is InChI=1S/C10H7N3O7/c14-9(8(10(15)16)5-12(17)18)11-6-2-1-3-7(4-6)13(19)20/h1-5H,(H,11,14)(H,15,16)/b8-5-.
What are the key properties of (Z)-3-nitro-2-[(3-nitrophenyl)carbamoyl]prop-2-enoic acid?
(Z)-3-nitro-2-[(3-nitrophenyl)carbamoyl]prop-2-enoic acid has a molecular weight of 281.18 g/mol, XLogP of 0.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-nitro-2-[(3-nitrophenyl)carbamoyl]prop-2-enoic acid is sourced from PubChem (CID 142664521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).