3-(6-nitro-2,3-dihydroindole-1-carbonyl)benzonitrile

C16H11N3O3 — CID 16603335

IUPAC3-(6-nitro-2,3-dihydroindole-1-carbonyl)benzonitrile
SMILESN#Cc1cccc(C(=O)N2CCc3ccc([N+](=O)[O-])cc32)c1
InChIInChI=1S/C16H11N3O3/c17-10-11-2-1-3-13(8-11)16(20)18-7-6-12-4-5-14(19(21)22)9-15(12)18/h1-5,8-9H,6-7H2
InChIKeyIZDJAWOSMFGNLD-UHFFFAOYSA-N
MW293.28 g/mol
LogP2.67
Rot. Bonds2

About 3-(6-nitro-2,3-dihydroindole-1-carbonyl)benzonitrile

3-(6-nitro-2,3-dihydroindole-1-carbonyl)benzonitrile (PubChem CID 16603335) has the molecular formula C16H11N3O3 and a molecular weight of 293.28 g/mol. Its IUPAC name is 3-(6-nitro-2,3-dihydroindole-1-carbonyl)benzonitrile.

Molecular Properties

Compound Name3-(6-nitro-2,3-dihydroindole-1-carbonyl)benzonitrile
PubChem CID16603335
Molecular FormulaC16H11N3O3
Molecular Weight293.28 g/mol
Exact Mass293.08
IUPAC Name3-(6-nitro-2,3-dihydroindole-1-carbonyl)benzonitrile
SMILESN#Cc1cccc(C(=O)N2CCc3ccc([N+](=O)[O-])cc32)c1
InChIInChI=1S/C16H11N3O3/c17-10-11-2-1-3-13(8-11)16(20)18-7-6-12-4-5-14(19(21)22)9-15(12)18/h1-5,8-9H,6-7H2
InChIKeyIZDJAWOSMFGNLD-UHFFFAOYSA-N
XLogP2.67
TPSA87.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3,4-dimethylphenyl)-(6-nitro-2,3-dihydroindol-1-yl)methanone
CID 51711520
(7-nitro-3,4-dihydro-2H-quinolin-1-yl)-phenylmethanone
CID 110291906
(5-nitro-2,3-dihydroindol-1-yl)-phenylmethanone
CID 4680241
N-methoxy-N-methyl-3-(6-nitro-2,3-dihydroindole-1-carbonyl)benzenesulfonamide
CID 37161571
N-cyclopropyl-3-(6-nitro-2,3-dihydroindole-1-carbonyl)benzenesulfonamide
CID 37161956
(6-nitro-2,3-dihydroindol-1-yl)-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 16582546
1-[3-(7-nitro-3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]pyrrolidin-2-one
CID 110309326
furan-2-yl-(6-nitro-2,3-dihydroindol-1-yl)methanone
CID 110287360
(4-morpholin-4-yl-3-nitrophenyl)-(6-nitro-2,3-dihydroindol-1-yl)methanone
CID 16582545
(2,3-dimethyl-1H-indol-5-yl)-(6-nitro-2,3-dihydroindol-1-yl)methanone
CID 37162521
[4-(diethylaminomethyl)phenyl]-(6-nitro-2,3-dihydroindol-1-yl)methanone
CID 55645791
N-[4-(6-nitro-2,3-dihydroindole-1-carbonyl)phenyl]benzenesulfonamide
CID 37162744

Frequently Asked Questions

What is the IUPAC name of 3-(6-nitro-2,3-dihydroindole-1-carbonyl)benzonitrile?
The IUPAC name of 3-(6-nitro-2,3-dihydroindole-1-carbonyl)benzonitrile (CID 16603335) is 3-(6-nitro-2,3-dihydroindole-1-carbonyl)benzonitrile.
What is the SMILES notation for 3-(6-nitro-2,3-dihydroindole-1-carbonyl)benzonitrile?
The canonical SMILES for 3-(6-nitro-2,3-dihydroindole-1-carbonyl)benzonitrile is N#Cc1cccc(C(=O)N2CCc3ccc([N+](=O)[O-])cc32)c1.
What is the InChIKey of 3-(6-nitro-2,3-dihydroindole-1-carbonyl)benzonitrile?
The InChIKey is IZDJAWOSMFGNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O3/c17-10-11-2-1-3-13(8-11)16(20)18-7-6-12-4-5-14(19(21)22)9-15(12)18/h1-5,8-9H,6-7H2.
What are the key properties of 3-(6-nitro-2,3-dihydroindole-1-carbonyl)benzonitrile?
3-(6-nitro-2,3-dihydroindole-1-carbonyl)benzonitrile has a molecular weight of 293.28 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-nitro-2,3-dihydroindole-1-carbonyl)benzonitrile is sourced from PubChem (CID 16603335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).