4-nitro-2-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid

C18H16N2O6 — CID 169472502

IUPAC4-nitro-2-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
SMILESO=C(NCC=Cc1cc([N+](=O)[O-])ccc1C(=O)O)OCc1ccccc1
InChIInChI=1S/C18H16N2O6/c21-17(22)16-9-8-15(20(24)25)11-14(16)7-4-10-19-18(23)26-12-13-5-2-1-3-6-13/h1-9,11H,10,12H2,(H,19,23)(H,21,22)
InChIKeyDBXGJLMXGBOKBS-UHFFFAOYSA-N
MW356.33 g/mol
LogP3.23
Rot. Bonds7

About 4-nitro-2-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid

4-nitro-2-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid (PubChem CID 169472502) has the molecular formula C18H16N2O6 and a molecular weight of 356.33 g/mol. Its IUPAC name is 4-nitro-2-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-nitro-2-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
PubChem CID169472502
Molecular FormulaC18H16N2O6
Molecular Weight356.33 g/mol
Exact Mass356.10
IUPAC Name4-nitro-2-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
SMILESO=C(NCC=Cc1cc([N+](=O)[O-])ccc1C(=O)O)OCc1ccccc1
InChIInChI=1S/C18H16N2O6/c21-17(22)16-9-8-15(20(24)25)11-14(16)7-4-10-19-18(23)26-12-13-5-2-1-3-6-13/h1-9,11H,10,12H2,(H,19,23)(H,21,22)
InChIKeyDBXGJLMXGBOKBS-UHFFFAOYSA-N
XLogP3.23
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 53.23
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

5-nitro-2-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
CID 169472503
4-methoxy-2-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
CID 169472199
benzyl N-[3-(4-hydroxy-2-nitrophenyl)prop-2-enyl]carbamate
CID 169472086
benzyl N-[4-(2-fluoro-5-nitrophenyl)but-3-enyl]carbamate
CID 170494455
benzyl N-[3-(4-fluoro-2-nitrophenyl)prop-2-enyl]carbamate
CID 169472031
2-methyl-3-nitro-5-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
CID 169472546
benzyl N-[3-(3-methyl-2-nitrophenyl)prop-2-enyl]carbamate
CID 169472063
benzyl N-[3-(2-methyl-3-nitrophenyl)prop-2-enyl]carbamate
CID 169472067
benzyl N-[3-(5-fluoro-2-methyl-3-nitrophenyl)prop-2-enyl]carbamate
CID 169472256
5-chloro-2-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
CID 169471866
benzyl N-[3-(4-amino-3-nitrophenyl)prop-2-enyl]carbamate
CID 169471978
2-amino-3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
CID 169472046

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid?
The IUPAC name of 4-nitro-2-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid (CID 169472502) is 4-nitro-2-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid.
What is the SMILES notation for 4-nitro-2-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid?
The canonical SMILES for 4-nitro-2-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid is O=C(NCC=Cc1cc([N+](=O)[O-])ccc1C(=O)O)OCc1ccccc1.
What is the InChIKey of 4-nitro-2-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid?
The InChIKey is DBXGJLMXGBOKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O6/c21-17(22)16-9-8-15(20(24)25)11-14(16)7-4-10-19-18(23)26-12-13-5-2-1-3-6-13/h1-9,11H,10,12H2,(H,19,23)(H,21,22).
What are the key properties of 4-nitro-2-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid?
4-nitro-2-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid has a molecular weight of 356.33 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid is sourced from PubChem (CID 169472502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).