2-(diethylcarbamoyl)-4-nitrobenzoic acid

C12H14N2O5 — CID 3671908

IUPAC2-(diethylcarbamoyl)-4-nitrobenzoic acid
SMILESCCN(CC)C(=O)c1cc([N+](=O)[O-])ccc1C(=O)O
InChIInChI=1S/C12H14N2O5/c1-3-13(4-2)11(15)10-7-8(14(18)19)5-6-9(10)12(16)17/h5-7H,3-4H2,1-2H3,(H,16,17)
InChIKeyLZWADQIMVRIANQ-UHFFFAOYSA-N
MW266.25 g/mol
LogP1.77
Rot. Bonds5

About 2-(diethylcarbamoyl)-4-nitrobenzoic acid

2-(diethylcarbamoyl)-4-nitrobenzoic acid (PubChem CID 3671908) has the molecular formula C12H14N2O5 and a molecular weight of 266.25 g/mol. Its IUPAC name is 2-(diethylcarbamoyl)-4-nitrobenzoic acid.

Molecular Properties

Compound Name2-(diethylcarbamoyl)-4-nitrobenzoic acid
PubChem CID3671908
Molecular FormulaC12H14N2O5
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name2-(diethylcarbamoyl)-4-nitrobenzoic acid
SMILESCCN(CC)C(=O)c1cc([N+](=O)[O-])ccc1C(=O)O
InChIInChI=1S/C12H14N2O5/c1-3-13(4-2)11(15)10-7-8(14(18)19)5-6-9(10)12(16)17/h5-7H,3-4H2,1-2H3,(H,16,17)
InChIKeyLZWADQIMVRIANQ-UHFFFAOYSA-N
XLogP1.77
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1,2-Benzenedicarboxylic acid, 4-nitro-
CID 69121
4-(5-nitro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benzoic acid
CID 746816
4-(Dimethylamino)-3-nitrobenzoic acid
CID 3684804
2-Methyl-5-nitrobenzoic acid
CID 519683
4-Nitro-o-toluic acid
CID 74790
4-(Diethylamino)-3-nitrobenzoic acid
CID 2833647
4-(Dipropylamino)-3-nitrobenzoic acid
CID 28400196
4-[Methyl(propyl)amino]-3-nitrobenzoic acid
CID 43271417
5-Nitro-2-[(3-nitrophenyl)carbamoyl]benzoic acid
CID 2259918
2-(Anilinocarbonyl)-5-nitrobenzoic acid
CID 787192
3-{acetyl[(5-nitro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]amino}benzoic acid
CID 4350063
4-[Benzyl(methyl)amino]-3-nitrobenzoic acid
CID 12005633

Frequently Asked Questions

What is the IUPAC name of 2-(diethylcarbamoyl)-4-nitrobenzoic acid?
The IUPAC name of 2-(diethylcarbamoyl)-4-nitrobenzoic acid (CID 3671908) is 2-(diethylcarbamoyl)-4-nitrobenzoic acid.
What is the SMILES notation for 2-(diethylcarbamoyl)-4-nitrobenzoic acid?
The canonical SMILES for 2-(diethylcarbamoyl)-4-nitrobenzoic acid is CCN(CC)C(=O)c1cc([N+](=O)[O-])ccc1C(=O)O.
What is the InChIKey of 2-(diethylcarbamoyl)-4-nitrobenzoic acid?
The InChIKey is LZWADQIMVRIANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5/c1-3-13(4-2)11(15)10-7-8(14(18)19)5-6-9(10)12(16)17/h5-7H,3-4H2,1-2H3,(H,16,17).
What are the key properties of 2-(diethylcarbamoyl)-4-nitrobenzoic acid?
2-(diethylcarbamoyl)-4-nitrobenzoic acid has a molecular weight of 266.25 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylcarbamoyl)-4-nitrobenzoic acid is sourced from PubChem (CID 3671908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).