methyl 7-nitro-1H-indole-3-carboxylate

C10H8N2O4 — CID 11413351

IUPACmethyl 7-nitro-1H-indole-3-carboxylate
SMILESCOC(=O)c1c[nH]c2c([N+](=O)[O-])cccc12
InChIInChI=1S/C10H8N2O4/c1-16-10(13)7-5-11-9-6(7)3-2-4-8(9)12(14)15/h2-5,11H,1H3
InChIKeyDPVZLQDJENBUSQ-UHFFFAOYSA-N
MW220.18 g/mol
LogP1.86
Rot. Bonds2

About methyl 7-nitro-1H-indole-3-carboxylate

methyl 7-nitro-1H-indole-3-carboxylate (PubChem CID 11413351) has the molecular formula C10H8N2O4 and a molecular weight of 220.18 g/mol. Its IUPAC name is methyl 7-nitro-1H-indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-nitro-1H-indole-3-carboxylate
PubChem CID11413351
Molecular FormulaC10H8N2O4
Molecular Weight220.18 g/mol
Exact Mass220.05
IUPAC Namemethyl 7-nitro-1H-indole-3-carboxylate
SMILESCOC(=O)c1c[nH]c2c([N+](=O)[O-])cccc12
InChIInChI=1S/C10H8N2O4/c1-16-10(13)7-5-11-9-6(7)3-2-4-8(9)12(14)15/h2-5,11H,1H3
InChIKeyDPVZLQDJENBUSQ-UHFFFAOYSA-N
XLogP1.86
TPSA85.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.18
LogP ≤ 51.86
H-Bond Donors ≤ 51
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

7-nitro-1H-indole-3-carboxamide
CID 57287877
ethyl 8-nitro-4-oxo-1H-quinoline-3-carboxylate
CID 734639
2,3-dimethyl-4-(7-nitro-1H-indol-3-yl)-4-oxobutanoic acid
CID 103500138
(2-iodophenyl)-(7-nitro-1H-indol-3-yl)methanone
CID 114935633
2-bromo-1-(7-nitro-1H-indol-3-yl)butan-1-one
CID 114935578
methyl 7-nitro-1-benzofuran-3-carboxylate
CID 119022533
(2-bromofuran-3-yl)-(7-nitro-1H-indol-3-yl)methanone
CID 106851417
sodium;hydride;2-methoxycarbonyl-6-nitrobenzoic acid
CID 173336466
3-cyclopentyl-1-(7-nitro-1H-indol-3-yl)propan-1-one
CID 114935585
methyl 3-nitro-2-(2-oxopropoxy)benzoate
CID 67071913
methyl 2-(2,6-dinitrophenoxy)-3-methylbenzoate
CID 2325346
methyl 2-(2-nitrobenzoyl)benzoate
CID 174908464

Frequently Asked Questions

What is the IUPAC name of methyl 7-nitro-1H-indole-3-carboxylate?
The IUPAC name of methyl 7-nitro-1H-indole-3-carboxylate (CID 11413351) is methyl 7-nitro-1H-indole-3-carboxylate.
What is the SMILES notation for methyl 7-nitro-1H-indole-3-carboxylate?
The canonical SMILES for methyl 7-nitro-1H-indole-3-carboxylate is COC(=O)c1c[nH]c2c([N+](=O)[O-])cccc12.
What is the InChIKey of methyl 7-nitro-1H-indole-3-carboxylate?
The InChIKey is DPVZLQDJENBUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O4/c1-16-10(13)7-5-11-9-6(7)3-2-4-8(9)12(14)15/h2-5,11H,1H3.
What are the key properties of methyl 7-nitro-1H-indole-3-carboxylate?
methyl 7-nitro-1H-indole-3-carboxylate has a molecular weight of 220.18 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-nitro-1H-indole-3-carboxylate is sourced from PubChem (CID 11413351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).