(Z)-2-(1,3-benzodioxol-5-yl)-3-(4-chloro-3-nitrophenyl)prop-2-enoic acid

C16H10ClNO6 — CID 112721130

IUPAC(Z)-2-(1,3-benzodioxol-5-yl)-3-(4-chloro-3-nitrophenyl)prop-2-enoic acid
SMILESO=C(O)/C(=C\c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H10ClNO6/c17-12-3-1-9(6-13(12)18(21)22)5-11(16(19)20)10-2-4-14-15(7-10)24-8-23-14/h1-7H,8H2,(H,19,20)/b11-5-
InChIKeySOSKECCLXMVMBU-WZUFQYTHSA-N
MW347.71 g/mol
LogP3.60
Rot. Bonds4

About (Z)-2-(1,3-benzodioxol-5-yl)-3-(4-chloro-3-nitrophenyl)prop-2-enoic acid

(Z)-2-(1,3-benzodioxol-5-yl)-3-(4-chloro-3-nitrophenyl)prop-2-enoic acid (PubChem CID 112721130) has the molecular formula C16H10ClNO6 and a molecular weight of 347.71 g/mol. Its IUPAC name is (Z)-2-(1,3-benzodioxol-5-yl)-3-(4-chloro-3-nitrophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-(1,3-benzodioxol-5-yl)-3-(4-chloro-3-nitrophenyl)prop-2-enoic acid
PubChem CID112721130
Molecular FormulaC16H10ClNO6
Molecular Weight347.71 g/mol
Exact Mass347.02
IUPAC Name(Z)-2-(1,3-benzodioxol-5-yl)-3-(4-chloro-3-nitrophenyl)prop-2-enoic acid
SMILESO=C(O)/C(=C\c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H10ClNO6/c17-12-3-1-9(6-13(12)18(21)22)5-11(16(19)20)10-2-4-14-15(7-10)24-8-23-14/h1-7H,8H2,(H,19,20)/b11-5-
InChIKeySOSKECCLXMVMBU-WZUFQYTHSA-N
XLogP3.60
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.71
LogP ≤ 53.60
H-Bond Donors ≤ 51
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-(4-aminophenyl)-3-(4-chloro-3-nitrophenyl)prop-2-enoic acid
CID 112721123
(Z)-2-(1,3-benzodioxol-5-yl)-3-(3-chlorophenyl)prop-2-enoic acid
CID 83955984
(Z)-2-(1,3-benzodioxol-5-yl)-3-(4-hydroxyphenyl)prop-2-enoic acid
CID 83950751
(Z)-2-(1,3-benzodioxol-5-yl)-3-(2,6-dichlorophenyl)prop-2-enoic acid
CID 83955485
(Z)-3-(4-chloro-3-nitrophenyl)-2-(3-methoxyphenyl)prop-2-enoic acid
CID 112721120
(E)-3-(4-chloro-3-nitrophenyl)-2-(5-chlorothiophen-2-yl)prop-2-enoic acid
CID 112721134
(Z)-2-(1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid
CID 83955527
(Z)-2-(1,3-benzodioxol-5-yl)-3-(3-fluorophenyl)prop-2-enoic acid
CID 83952460
(E)-3-(4-chloro-3-nitrophenyl)-2-methylprop-2-enoic acid
CID 67273079
1-(1,3-benzodioxol-5-yl)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-en-1-one
CID 2918068
1-chloro-2-nitro-4-(2-nitro-2-phenylethenyl)benzene
CID 76948503
(Z)-3-(1,3-benzodioxol-5-ylamino)-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide
CID 108852390

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1,3-benzodioxol-5-yl)-3-(4-chloro-3-nitrophenyl)prop-2-enoic acid?
The IUPAC name of (Z)-2-(1,3-benzodioxol-5-yl)-3-(4-chloro-3-nitrophenyl)prop-2-enoic acid (CID 112721130) is (Z)-2-(1,3-benzodioxol-5-yl)-3-(4-chloro-3-nitrophenyl)prop-2-enoic acid.
What is the SMILES notation for (Z)-2-(1,3-benzodioxol-5-yl)-3-(4-chloro-3-nitrophenyl)prop-2-enoic acid?
The canonical SMILES for (Z)-2-(1,3-benzodioxol-5-yl)-3-(4-chloro-3-nitrophenyl)prop-2-enoic acid is O=C(O)/C(=C\c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc2c(c1)OCO2.
What is the InChIKey of (Z)-2-(1,3-benzodioxol-5-yl)-3-(4-chloro-3-nitrophenyl)prop-2-enoic acid?
The InChIKey is SOSKECCLXMVMBU-WZUFQYTHSA-N. The full InChI is InChI=1S/C16H10ClNO6/c17-12-3-1-9(6-13(12)18(21)22)5-11(16(19)20)10-2-4-14-15(7-10)24-8-23-14/h1-7H,8H2,(H,19,20)/b11-5-.
What are the key properties of (Z)-2-(1,3-benzodioxol-5-yl)-3-(4-chloro-3-nitrophenyl)prop-2-enoic acid?
(Z)-2-(1,3-benzodioxol-5-yl)-3-(4-chloro-3-nitrophenyl)prop-2-enoic acid has a molecular weight of 347.71 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(1,3-benzodioxol-5-yl)-3-(4-chloro-3-nitrophenyl)prop-2-enoic acid is sourced from PubChem (CID 112721130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).