(Z)-2-(6-bromo-1,3-benzodioxol-5-yl)-3-(2-nitrophenyl)prop-2-enoic acid

C16H10BrNO6 — CID 6508920

IUPAC(Z)-2-(6-bromo-1,3-benzodioxol-5-yl)-3-(2-nitrophenyl)prop-2-enoic acid
SMILESO=C(O)/C(=C\c1ccccc1[N+](=O)[O-])c1cc2c(cc1Br)OCO2
InChIInChI=1S/C16H10BrNO6/c17-12-7-15-14(23-8-24-15)6-10(12)11(16(19)20)5-9-3-1-2-4-13(9)18(21)22/h1-7H,8H2,(H,19,20)/b11-5-
InChIKeyCYBXTLNYKZUINH-WZUFQYTHSA-N
MW392.16 g/mol
LogP3.71
Rot. Bonds4

About (Z)-2-(6-bromo-1,3-benzodioxol-5-yl)-3-(2-nitrophenyl)prop-2-enoic acid

(Z)-2-(6-bromo-1,3-benzodioxol-5-yl)-3-(2-nitrophenyl)prop-2-enoic acid (PubChem CID 6508920) has the molecular formula C16H10BrNO6 and a molecular weight of 392.16 g/mol. Its IUPAC name is (Z)-2-(6-bromo-1,3-benzodioxol-5-yl)-3-(2-nitrophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-(6-bromo-1,3-benzodioxol-5-yl)-3-(2-nitrophenyl)prop-2-enoic acid
PubChem CID6508920
Molecular FormulaC16H10BrNO6
Molecular Weight392.16 g/mol
Exact Mass390.97
IUPAC Name(Z)-2-(6-bromo-1,3-benzodioxol-5-yl)-3-(2-nitrophenyl)prop-2-enoic acid
SMILESO=C(O)/C(=C\c1ccccc1[N+](=O)[O-])c1cc2c(cc1Br)OCO2
InChIInChI=1S/C16H10BrNO6/c17-12-7-15-14(23-8-24-15)6-10(12)11(16(19)20)5-9-3-1-2-4-13(9)18(21)22/h1-7H,8H2,(H,19,20)/b11-5-
InChIKeyCYBXTLNYKZUINH-WZUFQYTHSA-N
XLogP3.71
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.16
LogP ≤ 53.71
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-[3-[(Z)-1-carboxy-2-(2-nitrophenyl)ethenyl]phenyl]-3-(2-nitrophenyl)prop-2-enoic acid
CID 95564604
2-(2-methylphenyl)-3-(2-nitrophenyl)prop-2-enoic acid
CID 3469700
2-(2-methoxyphenyl)-3-(2-nitrophenyl)prop-2-enoic acid
CID 54099002
3-(4-bromophenyl)-2-(2-nitrophenyl)prop-2-enoic acid
CID 54296204
6-bromo-1,3-benzodioxole-5-carbaldehyde;5-bromo-6-nitro-1,3-benzodioxole
CID 158841753
6-nitro-1,3-benzodioxole-5-carboxylate
CID 6994262
(E)-2-methyl-3-(2-nitrophenyl)-1-phenylprop-2-en-1-one
CID 12710024
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-nitrobenzoate
CID 9454697
N-(6-nitro-1,3-benzodioxol-5-yl)benzamide
CID 60703620
6-nitro-1,3-benzodioxole-5-carbonyl chloride
CID 15563894
(6-bromo-1,3-benzodioxol-5-yl)methyl 2-(2-nitrophenoxy)acetate
CID 7433944
N-[(E)-(2-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6907887

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(6-bromo-1,3-benzodioxol-5-yl)-3-(2-nitrophenyl)prop-2-enoic acid?
The IUPAC name of (Z)-2-(6-bromo-1,3-benzodioxol-5-yl)-3-(2-nitrophenyl)prop-2-enoic acid (CID 6508920) is (Z)-2-(6-bromo-1,3-benzodioxol-5-yl)-3-(2-nitrophenyl)prop-2-enoic acid.
What is the SMILES notation for (Z)-2-(6-bromo-1,3-benzodioxol-5-yl)-3-(2-nitrophenyl)prop-2-enoic acid?
The canonical SMILES for (Z)-2-(6-bromo-1,3-benzodioxol-5-yl)-3-(2-nitrophenyl)prop-2-enoic acid is O=C(O)/C(=C\c1ccccc1[N+](=O)[O-])c1cc2c(cc1Br)OCO2.
What is the InChIKey of (Z)-2-(6-bromo-1,3-benzodioxol-5-yl)-3-(2-nitrophenyl)prop-2-enoic acid?
The InChIKey is CYBXTLNYKZUINH-WZUFQYTHSA-N. The full InChI is InChI=1S/C16H10BrNO6/c17-12-7-15-14(23-8-24-15)6-10(12)11(16(19)20)5-9-3-1-2-4-13(9)18(21)22/h1-7H,8H2,(H,19,20)/b11-5-.
What are the key properties of (Z)-2-(6-bromo-1,3-benzodioxol-5-yl)-3-(2-nitrophenyl)prop-2-enoic acid?
(Z)-2-(6-bromo-1,3-benzodioxol-5-yl)-3-(2-nitrophenyl)prop-2-enoic acid has a molecular weight of 392.16 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(6-bromo-1,3-benzodioxol-5-yl)-3-(2-nitrophenyl)prop-2-enoic acid is sourced from PubChem (CID 6508920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).