(E)-1-(2-chloro-5-nitrophenyl)hept-1-en-3-one

C13H14ClNO3 — CID 56652756

IUPAC(E)-1-(2-chloro-5-nitrophenyl)hept-1-en-3-one
SMILESCCCCC(=O)/C=C/c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C13H14ClNO3/c1-2-3-4-12(16)7-5-10-9-11(15(17)18)6-8-13(10)14/h5-9H,2-4H2,1H3/b7-5+
InChIKeyUSRLZWKKMFLAMT-FNORWQNLSA-N
MW267.71 g/mol
LogP4.02
Rot. Bonds6

About (E)-1-(2-chloro-5-nitrophenyl)hept-1-en-3-one

(E)-1-(2-chloro-5-nitrophenyl)hept-1-en-3-one (PubChem CID 56652756) has the molecular formula C13H14ClNO3 and a molecular weight of 267.71 g/mol. Its IUPAC name is (E)-1-(2-chloro-5-nitrophenyl)hept-1-en-3-one.

Molecular Properties

Compound Name(E)-1-(2-chloro-5-nitrophenyl)hept-1-en-3-one
PubChem CID56652756
Molecular FormulaC13H14ClNO3
Molecular Weight267.71 g/mol
Exact Mass267.07
IUPAC Name(E)-1-(2-chloro-5-nitrophenyl)hept-1-en-3-one
SMILESCCCCC(=O)/C=C/c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C13H14ClNO3/c1-2-3-4-12(16)7-5-10-9-11(15(17)18)6-8-13(10)14/h5-9H,2-4H2,1H3/b7-5+
InChIKeyUSRLZWKKMFLAMT-FNORWQNLSA-N
XLogP4.02
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.71
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

methyl 5-(2-chloro-5-nitrophenyl)-3-oxopent-4-enoate
CID 54133752
(E)-3-(2-chloro-5-nitrophenyl)prop-2-enoate
CID 6921604
N-[(2-chloro-5-nitrophenyl)methylideneamino]hexanamide
CID 4955557
ethyl N-[(E)-6-(2-chloro-5-nitrophenyl)-4-oxohex-5-en-2-yl]carbamate
CID 102196539
(E)-1-(4-nitrophenyl)octadec-1-en-3-one
CID 122364810
(E)-3-(2-chloro-5-nitrophenyl)-1-phenylprop-2-en-1-one
CID 5349234
propan-2-yl (E)-3-(2-chloro-5-nitrophenyl)prop-2-enoate
CID 15679580
(E)-3-(2-chloro-5-nitrophenyl)-1-(2-ethylpyrazol-3-yl)prop-2-en-1-one
CID 19553243
(E)-3-(2-chloro-5-nitrophenyl)-1-(1-ethylpyrazol-3-yl)prop-2-en-1-one
CID 19563476
(E)-1-(3-bromophenyl)-3-(2-chloro-5-nitrophenyl)prop-2-en-1-one
CID 19551069
N-(2-chloro-4-nitrophenyl)heptanamide
CID 3321854
N-[(2-chloro-5-nitrophenyl)carbamothioyl]dodecanamide
CID 3265866

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-chloro-5-nitrophenyl)hept-1-en-3-one?
The IUPAC name of (E)-1-(2-chloro-5-nitrophenyl)hept-1-en-3-one (CID 56652756) is (E)-1-(2-chloro-5-nitrophenyl)hept-1-en-3-one.
What is the SMILES notation for (E)-1-(2-chloro-5-nitrophenyl)hept-1-en-3-one?
The canonical SMILES for (E)-1-(2-chloro-5-nitrophenyl)hept-1-en-3-one is CCCCC(=O)/C=C/c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of (E)-1-(2-chloro-5-nitrophenyl)hept-1-en-3-one?
The InChIKey is USRLZWKKMFLAMT-FNORWQNLSA-N. The full InChI is InChI=1S/C13H14ClNO3/c1-2-3-4-12(16)7-5-10-9-11(15(17)18)6-8-13(10)14/h5-9H,2-4H2,1H3/b7-5+.
What are the key properties of (E)-1-(2-chloro-5-nitrophenyl)hept-1-en-3-one?
(E)-1-(2-chloro-5-nitrophenyl)hept-1-en-3-one has a molecular weight of 267.71 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-chloro-5-nitrophenyl)hept-1-en-3-one is sourced from PubChem (CID 56652756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).