4-[3-(2-chloro-5-nitrophenyl)prop-2-enoyl]-3-hydroxybenzoic acid

C16H10ClNO6 — CID 154757882

IUPAC4-[3-(2-chloro-5-nitrophenyl)prop-2-enoyl]-3-hydroxybenzoic acid
SMILESO=C(O)c1ccc(C(=O)C=Cc2cc([N+](=O)[O-])ccc2Cl)c(O)c1
InChIInChI=1S/C16H10ClNO6/c17-13-5-3-11(18(23)24)7-9(13)2-6-14(19)12-4-1-10(16(21)22)8-15(12)20/h1-8,20H,(H,21,22)
InChIKeyBAXCURYCRFTMNM-UHFFFAOYSA-N
MW347.71 g/mol
LogP3.55
Rot. Bonds5

About 4-[3-(2-chloro-5-nitrophenyl)prop-2-enoyl]-3-hydroxybenzoic acid

4-[3-(2-chloro-5-nitrophenyl)prop-2-enoyl]-3-hydroxybenzoic acid (PubChem CID 154757882) has the molecular formula C16H10ClNO6 and a molecular weight of 347.71 g/mol. Its IUPAC name is 4-[3-(2-chloro-5-nitrophenyl)prop-2-enoyl]-3-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[3-(2-chloro-5-nitrophenyl)prop-2-enoyl]-3-hydroxybenzoic acid
PubChem CID154757882
Molecular FormulaC16H10ClNO6
Molecular Weight347.71 g/mol
Exact Mass347.02
IUPAC Name4-[3-(2-chloro-5-nitrophenyl)prop-2-enoyl]-3-hydroxybenzoic acid
SMILESO=C(O)c1ccc(C(=O)C=Cc2cc([N+](=O)[O-])ccc2Cl)c(O)c1
InChIInChI=1S/C16H10ClNO6/c17-13-5-3-11(18(23)24)7-9(13)2-6-14(19)12-4-1-10(16(21)22)8-15(12)20/h1-8,20H,(H,21,22)
InChIKeyBAXCURYCRFTMNM-UHFFFAOYSA-N
XLogP3.55
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.71
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

(E)-3-(2-chloro-5-nitrophenyl)-1-phenylprop-2-en-1-one
CID 5349234
(E)-3-(2-chloro-5-nitrophenyl)prop-2-enoate
CID 6921604
(E)-1-(3-bromophenyl)-3-(2-chloro-5-nitrophenyl)prop-2-en-1-one
CID 19551069
(E)-3-(2-chloro-5-nitrophenyl)-1-(3-fluorophenyl)prop-2-en-1-one
CID 35863944
(E)-1-(2-hydroxy-4-methoxyphenyl)-3-(2-hydroxy-5-nitrophenyl)prop-2-en-1-one
CID 151360261
4-chloro-3-[(2-chloro-5-nitrophenyl)methylideneamino]benzoic acid
CID 126101233
(E)-3-(2-chloro-5-nitrophenyl)-1-(furan-2-yl)prop-2-en-1-one
CID 6187791
(E)-3-(2-hydroxy-4-nitrophenyl)-1-phenylprop-2-en-1-one
CID 169226730
(E)-1-(2-chloro-5-nitrophenyl)hept-1-en-3-one
CID 56652756
(E)-3-(2-chloro-5-nitrophenyl)-1-(10H-phenothiazin-2-yl)prop-2-en-1-one
CID 19544572
CID 161054765
CID 161054765
(E)-3-(2-chloro-4-nitrophenyl)prop-2-enoic acid
CID 5381990

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-chloro-5-nitrophenyl)prop-2-enoyl]-3-hydroxybenzoic acid?
The IUPAC name of 4-[3-(2-chloro-5-nitrophenyl)prop-2-enoyl]-3-hydroxybenzoic acid (CID 154757882) is 4-[3-(2-chloro-5-nitrophenyl)prop-2-enoyl]-3-hydroxybenzoic acid.
What is the SMILES notation for 4-[3-(2-chloro-5-nitrophenyl)prop-2-enoyl]-3-hydroxybenzoic acid?
The canonical SMILES for 4-[3-(2-chloro-5-nitrophenyl)prop-2-enoyl]-3-hydroxybenzoic acid is O=C(O)c1ccc(C(=O)C=Cc2cc([N+](=O)[O-])ccc2Cl)c(O)c1.
What is the InChIKey of 4-[3-(2-chloro-5-nitrophenyl)prop-2-enoyl]-3-hydroxybenzoic acid?
The InChIKey is BAXCURYCRFTMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClNO6/c17-13-5-3-11(18(23)24)7-9(13)2-6-14(19)12-4-1-10(16(21)22)8-15(12)20/h1-8,20H,(H,21,22).
What are the key properties of 4-[3-(2-chloro-5-nitrophenyl)prop-2-enoyl]-3-hydroxybenzoic acid?
4-[3-(2-chloro-5-nitrophenyl)prop-2-enoyl]-3-hydroxybenzoic acid has a molecular weight of 347.71 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-chloro-5-nitrophenyl)prop-2-enoyl]-3-hydroxybenzoic acid is sourced from PubChem (CID 154757882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).