3-(chloromethyl)-4-nitro-1H-indole

C9H7ClN2O2 — CID 130049366

IUPAC3-(chloromethyl)-4-nitro-1H-indole
SMILESO=[N+]([O-])c1cccc2[nH]cc(CCl)c12
InChIInChI=1S/C9H7ClN2O2/c10-4-6-5-11-7-2-1-3-8(9(6)7)12(13)14/h1-3,5,11H,4H2
InChIKeyUVXDUTCSXLATEW-UHFFFAOYSA-N
MW210.62 g/mol
LogP2.81
Rot. Bonds2

About 3-(chloromethyl)-4-nitro-1H-indole

3-(chloromethyl)-4-nitro-1H-indole (PubChem CID 130049366) has the molecular formula C9H7ClN2O2 and a molecular weight of 210.62 g/mol. Its IUPAC name is 3-(chloromethyl)-4-nitro-1H-indole.

Molecular Properties

Compound Name3-(chloromethyl)-4-nitro-1H-indole
PubChem CID130049366
Molecular FormulaC9H7ClN2O2
Molecular Weight210.62 g/mol
Exact Mass210.02
IUPAC Name3-(chloromethyl)-4-nitro-1H-indole
SMILESO=[N+]([O-])c1cccc2[nH]cc(CCl)c12
InChIInChI=1S/C9H7ClN2O2/c10-4-6-5-11-7-2-1-3-8(9(6)7)12(13)14/h1-3,5,11H,4H2
InChIKeyUVXDUTCSXLATEW-UHFFFAOYSA-N
XLogP2.81
TPSA58.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.62
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-chloro-4-nitro-1H-indole
CID 12049863
3-(3-methylbut-2-enyl)-4-nitro-1H-indole
CID 5324477
(2S)-2-amino-3-(1H-indol-3-yl)propan-1-ol;(2S)-2-amino-3-(4-nitro-1H-indol-3-yl)propan-1-ol
CID 159595836
8-[(4-nitro-1H-indol-3-yl)methylsulfanyl]quinoline
CID 595004
2-amino-3-(1H-indol-3-yl)-2-methylpropanoic acid;2-amino-2-methyl-3-(4-nitro-1H-indol-3-yl)propanoic acid
CID 162088287
5-chloro-3-nitro-1H-quinolin-4-one
CID 131861739
1,5,9-trinitrotriphenylene
CID 86227277
2-(1H-indol-3-yl)-N-[(2-nitrophenyl)methyl]ethanamine;hydrobromide
CID 75531274
(3S,6S)-3-[(3-fluorophenyl)methyl]-1,4-dimethyl-6-[(4-nitro-1H-indol-3-yl)methyl]piperazine-2,5-dione
CID 153365975
3-bromo-4-nitro-1H-indole;4-nitro-1H-indole;bis(tritiomethane)
CID 157452011
4-bromo-3-[3-(4-bromo-1H-indol-3-yl)-2-nitropropyl]-1H-indole
CID 164612195
5-(chloromethyl)-2-nitro-1H-pyridin-4-one
CID 131143628

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-4-nitro-1H-indole?
The IUPAC name of 3-(chloromethyl)-4-nitro-1H-indole (CID 130049366) is 3-(chloromethyl)-4-nitro-1H-indole.
What is the SMILES notation for 3-(chloromethyl)-4-nitro-1H-indole?
The canonical SMILES for 3-(chloromethyl)-4-nitro-1H-indole is O=[N+]([O-])c1cccc2[nH]cc(CCl)c12.
What is the InChIKey of 3-(chloromethyl)-4-nitro-1H-indole?
The InChIKey is UVXDUTCSXLATEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2O2/c10-4-6-5-11-7-2-1-3-8(9(6)7)12(13)14/h1-3,5,11H,4H2.
What are the key properties of 3-(chloromethyl)-4-nitro-1H-indole?
3-(chloromethyl)-4-nitro-1H-indole has a molecular weight of 210.62 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-4-nitro-1H-indole is sourced from PubChem (CID 130049366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).