1-chloro-4-(6-nitro-1H-indol-3-yl)but-3-en-2-one

C12H9ClN2O3 — CID 77040039

IUPAC1-chloro-4-(6-nitro-1H-indol-3-yl)but-3-en-2-one
SMILESO=C(C=Cc1c[nH]c2cc([N+](=O)[O-])ccc12)CCl
InChIInChI=1S/C12H9ClN2O3/c13-6-10(16)3-1-8-7-14-12-5-9(15(17)18)2-4-11(8)12/h1-5,7,14H,6H2
InChIKeyGITQMIRMZGQPAD-UHFFFAOYSA-N
MW264.67 g/mol
LogP2.90
Rot. Bonds4

About 1-chloro-4-(6-nitro-1H-indol-3-yl)but-3-en-2-one

1-chloro-4-(6-nitro-1H-indol-3-yl)but-3-en-2-one (PubChem CID 77040039) has the molecular formula C12H9ClN2O3 and a molecular weight of 264.67 g/mol. Its IUPAC name is 1-chloro-4-(6-nitro-1H-indol-3-yl)but-3-en-2-one.

Molecular Properties

Compound Name1-chloro-4-(6-nitro-1H-indol-3-yl)but-3-en-2-one
PubChem CID77040039
Molecular FormulaC12H9ClN2O3
Molecular Weight264.67 g/mol
Exact Mass264.03
IUPAC Name1-chloro-4-(6-nitro-1H-indol-3-yl)but-3-en-2-one
SMILESO=C(C=Cc1c[nH]c2cc([N+](=O)[O-])ccc12)CCl
InChIInChI=1S/C12H9ClN2O3/c13-6-10(16)3-1-8-7-14-12-5-9(15(17)18)2-4-11(8)12/h1-5,7,14H,6H2
InChIKeyGITQMIRMZGQPAD-UHFFFAOYSA-N
XLogP2.90
TPSA76.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.67
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

3-[(E)-4-chloro-3-oxobut-1-enyl]-1H-indole-5-carbonitrile
CID 107919750
2-bromo-1-(6-nitro-1H-indol-3-yl)ethanone
CID 43308931
1-chloro-4-(5-methoxy-1H-indol-3-yl)but-3-en-2-one
CID 77040377
(E)-1-chloro-4-(5-propan-2-yloxy-1H-indol-3-yl)but-3-en-2-one
CID 80643882
3-bromo-6-nitro-1H-indole
CID 14707934
6-nitro-1H-indole-3-sulfonyl chloride
CID 14736087
6-fluoro-3-[(E)-2-(3-nitrophenyl)ethenyl]-1H-indole
CID 53391939
(E)-3-(2-chloro-5-nitrophenyl)prop-2-enoate
CID 6921604
3,4,4-trimethyl-1-(6-nitro-1H-indol-3-yl)pentan-1-one
CID 63834645
(2-methylcyclopropyl)-(6-nitro-1H-indol-3-yl)methanone
CID 43308958
2-methyl-1-(6-nitro-1H-indol-3-yl)butan-1-one
CID 43308954
cyclopropyl-(6-nitro-1H-indol-3-yl)methanone
CID 43308968

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(6-nitro-1H-indol-3-yl)but-3-en-2-one?
The IUPAC name of 1-chloro-4-(6-nitro-1H-indol-3-yl)but-3-en-2-one (CID 77040039) is 1-chloro-4-(6-nitro-1H-indol-3-yl)but-3-en-2-one.
What is the SMILES notation for 1-chloro-4-(6-nitro-1H-indol-3-yl)but-3-en-2-one?
The canonical SMILES for 1-chloro-4-(6-nitro-1H-indol-3-yl)but-3-en-2-one is O=C(C=Cc1c[nH]c2cc([N+](=O)[O-])ccc12)CCl.
What is the InChIKey of 1-chloro-4-(6-nitro-1H-indol-3-yl)but-3-en-2-one?
The InChIKey is GITQMIRMZGQPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O3/c13-6-10(16)3-1-8-7-14-12-5-9(15(17)18)2-4-11(8)12/h1-5,7,14H,6H2.
What are the key properties of 1-chloro-4-(6-nitro-1H-indol-3-yl)but-3-en-2-one?
1-chloro-4-(6-nitro-1H-indol-3-yl)but-3-en-2-one has a molecular weight of 264.67 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(6-nitro-1H-indol-3-yl)but-3-en-2-one is sourced from PubChem (CID 77040039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).