(2Z)-2-[(4-bromo-2-nitrophenyl)methylidene]butanal

C11H10BrNO3 — CID 114385835

IUPAC(2Z)-2-[(4-bromo-2-nitrophenyl)methylidene]butanal
SMILESCC/C(C=O)=C/c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C11H10BrNO3/c1-2-8(7-14)5-9-3-4-10(12)6-11(9)13(15)16/h3-7H,2H2,1H3/b8-5-
InChIKeyKEDWUAQQQHQKST-YVMONPNESA-N
MW284.11 g/mol
LogP3.35
Rot. Bonds4

About (2Z)-2-[(4-bromo-2-nitrophenyl)methylidene]butanal

(2Z)-2-[(4-bromo-2-nitrophenyl)methylidene]butanal (PubChem CID 114385835) has the molecular formula C11H10BrNO3 and a molecular weight of 284.11 g/mol. Its IUPAC name is (2Z)-2-[(4-bromo-2-nitrophenyl)methylidene]butanal.

Molecular Properties

Compound Name(2Z)-2-[(4-bromo-2-nitrophenyl)methylidene]butanal
PubChem CID114385835
Molecular FormulaC11H10BrNO3
Molecular Weight284.11 g/mol
Exact Mass282.98
IUPAC Name(2Z)-2-[(4-bromo-2-nitrophenyl)methylidene]butanal
SMILESCC/C(C=O)=C/c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C11H10BrNO3/c1-2-8(7-14)5-9-3-4-10(12)6-11(9)13(15)16/h3-7H,2H2,1H3/b8-5-
InChIKeyKEDWUAQQQHQKST-YVMONPNESA-N
XLogP3.35
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.11
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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

4-bromo-1-[(Z)-2-(chloromethyl)but-1-enyl]-2-nitrobenzene
CID 114385842
(Z)-3-(4-bromo-2-nitrophenyl)-2-methylprop-2-en-1-amine
CID 114385854
ethyl 2-[(4-bromo-2-nitrophenyl)methylidene]butanoate
CID 168984405
(NE)-N-[(4-bromo-2-nitrophenyl)methylidene]hydroxylamine
CID 114385733
(2Z)-2-[(4-bromo-2-nitrophenyl)methylidene]-N-tert-butyl-3-methylbutan-1-amine
CID 114385867
(E)-4-(4-bromo-2-nitrophenyl)but-3-en-2-one
CID 114385821
2-[(2-nitrophenyl)methylidene]pentanal
CID 146503293
(E)-4-(4-bromo-2-nitrophenyl)-N-propylbut-3-en-2-amine
CID 103092672
tert-butyl (E)-3-(4-bromo-2-nitrophenyl)-2-(cyanomethyl)prop-2-enoate
CID 176640075
4-bromo-2-fluoro-1-(2-nitrobut-1-enyl)benzene
CID 76912988
sodium;4-bromo-1-methyl-2-nitrobenzene;hydride
CID 174661083
4-bromo-2-(2-nitrobut-1-enyl)phenol
CID 175481169

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(4-bromo-2-nitrophenyl)methylidene]butanal?
The IUPAC name of (2Z)-2-[(4-bromo-2-nitrophenyl)methylidene]butanal (CID 114385835) is (2Z)-2-[(4-bromo-2-nitrophenyl)methylidene]butanal.
What is the SMILES notation for (2Z)-2-[(4-bromo-2-nitrophenyl)methylidene]butanal?
The canonical SMILES for (2Z)-2-[(4-bromo-2-nitrophenyl)methylidene]butanal is CC/C(C=O)=C/c1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of (2Z)-2-[(4-bromo-2-nitrophenyl)methylidene]butanal?
The InChIKey is KEDWUAQQQHQKST-YVMONPNESA-N. The full InChI is InChI=1S/C11H10BrNO3/c1-2-8(7-14)5-9-3-4-10(12)6-11(9)13(15)16/h3-7H,2H2,1H3/b8-5-.
What are the key properties of (2Z)-2-[(4-bromo-2-nitrophenyl)methylidene]butanal?
(2Z)-2-[(4-bromo-2-nitrophenyl)methylidene]butanal has a molecular weight of 284.11 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(4-bromo-2-nitrophenyl)methylidene]butanal is sourced from PubChem (CID 114385835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).