2-methylpropyl N-[(5-nitro-1H-indazol-3-yl)amino]carbamate

C12H15N5O4 — CID 54455432

IUPAC2-methylpropyl N-[(5-nitro-1H-indazol-3-yl)amino]carbamate
SMILESCC(C)COC(=O)NNc1n[nH]c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C12H15N5O4/c1-7(2)6-21-12(18)16-15-11-9-5-8(17(19)20)3-4-10(9)13-14-11/h3-5,7H,6H2,1-2H3,(H,16,18)(H2,13,14,15)
InChIKeyWXWKZUUEAIZKHC-UHFFFAOYSA-N
MW293.28 g/mol
LogP2.18
Rot. Bonds5

About 2-methylpropyl N-[(5-nitro-1H-indazol-3-yl)amino]carbamate

2-methylpropyl N-[(5-nitro-1H-indazol-3-yl)amino]carbamate (PubChem CID 54455432) has the molecular formula C12H15N5O4 and a molecular weight of 293.28 g/mol. Its IUPAC name is 2-methylpropyl N-[(5-nitro-1H-indazol-3-yl)amino]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[(5-nitro-1H-indazol-3-yl)amino]carbamate
PubChem CID54455432
Molecular FormulaC12H15N5O4
Molecular Weight293.28 g/mol
Exact Mass293.11
IUPAC Name2-methylpropyl N-[(5-nitro-1H-indazol-3-yl)amino]carbamate
SMILESCC(C)COC(=O)NNc1n[nH]c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C12H15N5O4/c1-7(2)6-21-12(18)16-15-11-9-5-8(17(19)20)3-4-10(9)13-14-11/h3-5,7H,6H2,1-2H3,(H,16,18)(H2,13,14,15)
InChIKeyWXWKZUUEAIZKHC-UHFFFAOYSA-N
XLogP2.18
TPSA122.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[(5-nitro-1H-indazol-3-yl)amino]carbamate?
The IUPAC name of 2-methylpropyl N-[(5-nitro-1H-indazol-3-yl)amino]carbamate (CID 54455432) is 2-methylpropyl N-[(5-nitro-1H-indazol-3-yl)amino]carbamate.
What is the SMILES notation for 2-methylpropyl N-[(5-nitro-1H-indazol-3-yl)amino]carbamate?
The canonical SMILES for 2-methylpropyl N-[(5-nitro-1H-indazol-3-yl)amino]carbamate is CC(C)COC(=O)NNc1n[nH]c2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 2-methylpropyl N-[(5-nitro-1H-indazol-3-yl)amino]carbamate?
The InChIKey is WXWKZUUEAIZKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O4/c1-7(2)6-21-12(18)16-15-11-9-5-8(17(19)20)3-4-10(9)13-14-11/h3-5,7H,6H2,1-2H3,(H,16,18)(H2,13,14,15).
What are the key properties of 2-methylpropyl N-[(5-nitro-1H-indazol-3-yl)amino]carbamate?
2-methylpropyl N-[(5-nitro-1H-indazol-3-yl)amino]carbamate has a molecular weight of 293.28 g/mol, XLogP of 2.18, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[(5-nitro-1H-indazol-3-yl)amino]carbamate is sourced from PubChem (CID 54455432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).