5,7-dinitro-2,3-dihydroindole-1-carbonyl chloride

C9H6ClN3O5 — CID 23649532

IUPAC5,7-dinitro-2,3-dihydroindole-1-carbonyl chloride
SMILESO=C(Cl)N1CCc2cc([N+](=O)[O-])cc([N+](=O)[O-])c21
InChIInChI=1S/C9H6ClN3O5/c10-9(14)11-2-1-5-3-6(12(15)16)4-7(8(5)11)13(17)18/h3-4H,1-2H2
InChIKeyDDURQDACBVLVOY-UHFFFAOYSA-N
MW271.62 g/mol
LogP2.22
Rot. Bonds2

About 5,7-dinitro-2,3-dihydroindole-1-carbonyl chloride

5,7-dinitro-2,3-dihydroindole-1-carbonyl chloride (PubChem CID 23649532) has the molecular formula C9H6ClN3O5 and a molecular weight of 271.62 g/mol. Its IUPAC name is 5,7-dinitro-2,3-dihydroindole-1-carbonyl chloride.

Molecular Properties

Compound Name5,7-dinitro-2,3-dihydroindole-1-carbonyl chloride
PubChem CID23649532
Molecular FormulaC9H6ClN3O5
Molecular Weight271.62 g/mol
Exact Mass271.00
IUPAC Name5,7-dinitro-2,3-dihydroindole-1-carbonyl chloride
SMILESO=C(Cl)N1CCc2cc([N+](=O)[O-])cc([N+](=O)[O-])c21
InChIInChI=1S/C9H6ClN3O5/c10-9(14)11-2-1-5-3-6(12(15)16)4-7(8(5)11)13(17)18/h3-4H,1-2H2
InChIKeyDDURQDACBVLVOY-UHFFFAOYSA-N
XLogP2.22
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.62
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', '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

2-morpholin-4-yl-3,5-dinitrobenzoyl chloride
CID 132593438
1-(5-bromo-7-nitro-2,3-dihydroindol-1-yl)-3-(dimethylamino)propan-1-one
CID 112536945
2,4,6-trinitrobenzoic acid
CID 8518
(5-bromo-7-nitro-2,3-dihydroindol-1-yl)-(3,4-dimethylphenyl)methanone
CID 112536983
3-chloro-1-(5-nitro-2,3-dihydroindol-1-yl)propan-1-one
CID 2782274
azane;2,4,6-trinitrobenzoic acid
CID 173315139
1-[26,27,28-tris(aziridin-1-yl)-5,11,17,23-tetranitro-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]aziridine
CID 102068424
1-(5-bromo-7-nitro-2,3-dihydroindol-1-yl)-2-(furan-2-yl)ethanone
CID 112536934
1-(5-bromo-7-nitro-2,3-dihydroindol-1-yl)-2-phenoxyethanone
CID 112537015
2-methyl-1-(7-nitro-2,3-dihydroindol-1-yl)propan-1-one
CID 70797782
3,5-dinitro-2-[4-(4-nitrophenyl)piperazin-1-yl]benzoic acid
CID 3656298
(5-nitro-2,3-dihydroindol-1-yl)-phenylmethanone
CID 4680241

Frequently Asked Questions

What is the IUPAC name of 5,7-dinitro-2,3-dihydroindole-1-carbonyl chloride?
The IUPAC name of 5,7-dinitro-2,3-dihydroindole-1-carbonyl chloride (CID 23649532) is 5,7-dinitro-2,3-dihydroindole-1-carbonyl chloride.
What is the SMILES notation for 5,7-dinitro-2,3-dihydroindole-1-carbonyl chloride?
The canonical SMILES for 5,7-dinitro-2,3-dihydroindole-1-carbonyl chloride is O=C(Cl)N1CCc2cc([N+](=O)[O-])cc([N+](=O)[O-])c21.
What is the InChIKey of 5,7-dinitro-2,3-dihydroindole-1-carbonyl chloride?
The InChIKey is DDURQDACBVLVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClN3O5/c10-9(14)11-2-1-5-3-6(12(15)16)4-7(8(5)11)13(17)18/h3-4H,1-2H2.
What are the key properties of 5,7-dinitro-2,3-dihydroindole-1-carbonyl chloride?
5,7-dinitro-2,3-dihydroindole-1-carbonyl chloride has a molecular weight of 271.62 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dinitro-2,3-dihydroindole-1-carbonyl chloride is sourced from PubChem (CID 23649532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).