(3-nitro-1H-indol-5-yl)methyl carbamate

C10H9N3O4 — CID 175473187

IUPAC(3-nitro-1H-indol-5-yl)methyl carbamate
SMILESNC(=O)OCc1ccc2[nH]cc([N+](=O)[O-])c2c1
InChIInChI=1S/C10H9N3O4/c11-10(14)17-5-6-1-2-8-7(3-6)9(4-12-8)13(15)16/h1-4,12H,5H2,(H2,11,14)
InChIKeyJXLTZCNJSBIXBR-UHFFFAOYSA-N
MW235.20 g/mol
LogP1.67
Rot. Bonds3

About (3-nitro-1H-indol-5-yl)methyl carbamate

(3-nitro-1H-indol-5-yl)methyl carbamate (PubChem CID 175473187) has the molecular formula C10H9N3O4 and a molecular weight of 235.20 g/mol. Its IUPAC name is (3-nitro-1H-indol-5-yl)methyl carbamate.

Molecular Properties

Compound Name(3-nitro-1H-indol-5-yl)methyl carbamate
PubChem CID175473187
Molecular FormulaC10H9N3O4
Molecular Weight235.20 g/mol
Exact Mass235.06
IUPAC Name(3-nitro-1H-indol-5-yl)methyl carbamate
SMILESNC(=O)OCc1ccc2[nH]cc([N+](=O)[O-])c2c1
InChIInChI=1S/C10H9N3O4/c11-10(14)17-5-6-1-2-8-7(3-6)9(4-12-8)13(15)16/h1-4,12H,5H2,(H2,11,14)
InChIKeyJXLTZCNJSBIXBR-UHFFFAOYSA-N
XLogP1.67
TPSA111.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.20
LogP ≤ 51.67
H-Bond Donors ≤ 52
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

3,5-dinitro-1H-indole;ethyl formate
CID 157479221
(3,4-dinitrophenyl)methyl acetate
CID 152629976
ethyl 2-(3-nitro-1H-indol-5-yl)-1,3-thiazole-5-carboxylate
CID 68754952
3-nitro-1H-indol-6-amine
CID 90920092
(2-nitrophenyl)methyl carbamate
CID 21490181
(3-methoxy-4-nitrophenyl)methyl acetate
CID 91727983
2,3-dihydroxy-3-(3-nitro-4-oxo-1H-quinolin-6-yl)propanamide
CID 171869180
2-(3-nitro-1H-indol-5-yl)pyridine-4-carboxylic acid
CID 67107336
(3-methyl-4-nitrophenyl)methyl acetate
CID 70952756
(3-amino-4-nitrophenyl)methyl acetate
CID 139087347
benzyl N-[3,4-dihydroxy-4-(3-nitro-4-oxo-1H-quinolin-6-yl)butyl]carbamate
CID 171889442
benzyl carbamate;(2-nitrophenyl)-phenylmethanone
CID 175296200

Frequently Asked Questions

What is the IUPAC name of (3-nitro-1H-indol-5-yl)methyl carbamate?
The IUPAC name of (3-nitro-1H-indol-5-yl)methyl carbamate (CID 175473187) is (3-nitro-1H-indol-5-yl)methyl carbamate.
What is the SMILES notation for (3-nitro-1H-indol-5-yl)methyl carbamate?
The canonical SMILES for (3-nitro-1H-indol-5-yl)methyl carbamate is NC(=O)OCc1ccc2[nH]cc([N+](=O)[O-])c2c1.
What is the InChIKey of (3-nitro-1H-indol-5-yl)methyl carbamate?
The InChIKey is JXLTZCNJSBIXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O4/c11-10(14)17-5-6-1-2-8-7(3-6)9(4-12-8)13(15)16/h1-4,12H,5H2,(H2,11,14).
What are the key properties of (3-nitro-1H-indol-5-yl)methyl carbamate?
(3-nitro-1H-indol-5-yl)methyl carbamate has a molecular weight of 235.20 g/mol, XLogP of 1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitro-1H-indol-5-yl)methyl carbamate is sourced from PubChem (CID 175473187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).