(E)-3-chloro-2-methyl-3-(3-nitrophenyl)prop-2-enal

C10H8ClNO3 — CID 91998721

IUPAC(E)-3-chloro-2-methyl-3-(3-nitrophenyl)prop-2-enal
SMILESC/C(C=O)=C(\Cl)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H8ClNO3/c1-7(6-13)10(11)8-3-2-4-9(5-8)12(14)15/h2-6H,1H3/b10-7+
InChIKeyULFIXJZXZJRIRC-JXMROGBWSA-N
MW225.63 g/mol
LogP2.76
Rot. Bonds3

About (E)-3-chloro-2-methyl-3-(3-nitrophenyl)prop-2-enal

(E)-3-chloro-2-methyl-3-(3-nitrophenyl)prop-2-enal (PubChem CID 91998721) has the molecular formula C10H8ClNO3 and a molecular weight of 225.63 g/mol. Its IUPAC name is (E)-3-chloro-2-methyl-3-(3-nitrophenyl)prop-2-enal.

Molecular Properties

Compound Name(E)-3-chloro-2-methyl-3-(3-nitrophenyl)prop-2-enal
PubChem CID91998721
Molecular FormulaC10H8ClNO3
Molecular Weight225.63 g/mol
Exact Mass225.02
IUPAC Name(E)-3-chloro-2-methyl-3-(3-nitrophenyl)prop-2-enal
SMILESC/C(C=O)=C(\Cl)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H8ClNO3/c1-7(6-13)10(11)8-3-2-4-9(5-8)12(14)15/h2-6H,1H3/b10-7+
InChIKeyULFIXJZXZJRIRC-JXMROGBWSA-N
XLogP2.76
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.63
LogP ≤ 52.76
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

(Z)-3-chloro-3-(3-nitrophenyl)prop-2-enenitrile
CID 2393525
cycloheptane;1-(3-nitrophenyl)ethanone
CID 142103484
4-(3-nitrobenzoyl)benzoic acid
CID 803392
3-(dimethylamino)-3-(3-nitrophenyl)prop-2-enal
CID 173186321
2-(3-nitrobenzoyl)benzoyl chloride
CID 86186966
formyl 3-nitrobenzoate
CID 151361935
(E)-4-hydroxy-3-(3-nitrophenyl)pent-3-en-2-one
CID 15191174
3-nitrobenzoyl iodide
CID 87511250
1-(3-nitrophenyl)ethenol
CID 12600881
2-chloro-1-(3-nitrophenyl)ethanone
CID 7437
1-[(E)-1,2-difluoroethenyl]-3-nitrobenzene
CID 11788684
2-diazo-1-(3-nitrophenyl)propan-1-one
CID 174469217

Frequently Asked Questions

What is the IUPAC name of (E)-3-chloro-2-methyl-3-(3-nitrophenyl)prop-2-enal?
The IUPAC name of (E)-3-chloro-2-methyl-3-(3-nitrophenyl)prop-2-enal (CID 91998721) is (E)-3-chloro-2-methyl-3-(3-nitrophenyl)prop-2-enal.
What is the SMILES notation for (E)-3-chloro-2-methyl-3-(3-nitrophenyl)prop-2-enal?
The canonical SMILES for (E)-3-chloro-2-methyl-3-(3-nitrophenyl)prop-2-enal is C/C(C=O)=C(\Cl)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (E)-3-chloro-2-methyl-3-(3-nitrophenyl)prop-2-enal?
The InChIKey is ULFIXJZXZJRIRC-JXMROGBWSA-N. The full InChI is InChI=1S/C10H8ClNO3/c1-7(6-13)10(11)8-3-2-4-9(5-8)12(14)15/h2-6H,1H3/b10-7+.
What are the key properties of (E)-3-chloro-2-methyl-3-(3-nitrophenyl)prop-2-enal?
(E)-3-chloro-2-methyl-3-(3-nitrophenyl)prop-2-enal has a molecular weight of 225.63 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-chloro-2-methyl-3-(3-nitrophenyl)prop-2-enal is sourced from PubChem (CID 91998721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).