ethyl 2-[(3-nitrophenyl)carbamoylamino]benzoate

C16H15N3O5 — CID 127563201

IUPACethyl 2-[(3-nitrophenyl)carbamoylamino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H15N3O5/c1-2-24-15(20)13-8-3-4-9-14(13)18-16(21)17-11-6-5-7-12(10-11)19(22)23/h3-10H,2H2,1H3,(H2,17,18,21)
InChIKeyZWFLAWFCSMAHBD-UHFFFAOYSA-N
MW329.31 g/mol
LogP3.42
Rot. Bonds5

About ethyl 2-[(3-nitrophenyl)carbamoylamino]benzoate

ethyl 2-[(3-nitrophenyl)carbamoylamino]benzoate (PubChem CID 127563201) has the molecular formula C16H15N3O5 and a molecular weight of 329.31 g/mol. Its IUPAC name is ethyl 2-[(3-nitrophenyl)carbamoylamino]benzoate.

Molecular Properties

Compound Nameethyl 2-[(3-nitrophenyl)carbamoylamino]benzoate
PubChem CID127563201
Molecular FormulaC16H15N3O5
Molecular Weight329.31 g/mol
Exact Mass329.10
IUPAC Nameethyl 2-[(3-nitrophenyl)carbamoylamino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H15N3O5/c1-2-24-15(20)13-8-3-4-9-14(13)18-16(21)17-11-6-5-7-12(10-11)19(22)23/h3-10H,2H2,1H3,(H2,17,18,21)
InChIKeyZWFLAWFCSMAHBD-UHFFFAOYSA-N
XLogP3.42
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 53.42
H-Bond Donors ≤ 52
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

ethyl 2-[[3-(methylcarbamoylamino)phenyl]carbamoylamino]benzoate
CID 134104797
ethyl 2-[(3-chlorophenyl)carbamoylamino]benzoate
CID 707725
ethyl 2-[[3-[(2-ethoxycarbonylphenyl)carbamoyl]-5-nitrobenzoyl]amino]benzoate
CID 3383146
ethyl 2-[(3-nitroanilino)diazenyl]benzoate
CID 2828929
(3-nitrophenyl)methyl 2-acetamidobenzoate
CID 891381
ethyl 2-[(4-chlorophenyl)carbamoylamino]benzoate
CID 787988
1-(2-benzylphenyl)-3-(3-nitrophenyl)urea
CID 17267452
ethyl 6-[(3-nitrophenyl)carbamoyl]pyridine-2-carboxylate
CID 3334727
1-methoxy-3-(3-nitrophenyl)urea
CID 41474055
ethyl 2-[(4-methoxycarbonylphenyl)carbamoylamino]benzoate
CID 108992396
ethyl 2-[(4-ethoxyphenyl)carbamoylamino]benzoate
CID 108874271
ethyl 2-(3-nitrophenyl)benzoate
CID 71742619

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-nitrophenyl)carbamoylamino]benzoate?
The IUPAC name of ethyl 2-[(3-nitrophenyl)carbamoylamino]benzoate (CID 127563201) is ethyl 2-[(3-nitrophenyl)carbamoylamino]benzoate.
What is the SMILES notation for ethyl 2-[(3-nitrophenyl)carbamoylamino]benzoate?
The canonical SMILES for ethyl 2-[(3-nitrophenyl)carbamoylamino]benzoate is CCOC(=O)c1ccccc1NC(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 2-[(3-nitrophenyl)carbamoylamino]benzoate?
The InChIKey is ZWFLAWFCSMAHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O5/c1-2-24-15(20)13-8-3-4-9-14(13)18-16(21)17-11-6-5-7-12(10-11)19(22)23/h3-10H,2H2,1H3,(H2,17,18,21).
What are the key properties of ethyl 2-[(3-nitrophenyl)carbamoylamino]benzoate?
ethyl 2-[(3-nitrophenyl)carbamoylamino]benzoate has a molecular weight of 329.31 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-nitrophenyl)carbamoylamino]benzoate is sourced from PubChem (CID 127563201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).