N-butan-2-ylnitramide

C4H10N2O2 — CID 560605

IUPACN-butan-2-ylnitramide
SMILESCCC(C)N[N+](=O)[O-]
InChIInChI=1S/C4H10N2O2/c1-3-4(2)5-6(7)8/h4-5H,3H2,1-2H3
InChIKeyKKMFWKMPXZYQIV-UHFFFAOYSA-N
MW118.14 g/mol
LogP0.57
Rot. Bonds3

About N-butan-2-ylnitramide

N-butan-2-ylnitramide (PubChem CID 560605) has the molecular formula C4H10N2O2 and a molecular weight of 118.14 g/mol. Its IUPAC name is N-butan-2-ylnitramide.

Molecular Properties

Compound NameN-butan-2-ylnitramide
PubChem CID560605
Molecular FormulaC4H10N2O2
Molecular Weight118.14 g/mol
Exact Mass118.07
IUPAC NameN-butan-2-ylnitramide
SMILESCCC(C)N[N+](=O)[O-]
InChIInChI=1S/C4H10N2O2/c1-3-4(2)5-6(7)8/h4-5H,3H2,1-2H3
InChIKeyKKMFWKMPXZYQIV-UHFFFAOYSA-N
XLogP0.57
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.14
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-nitramidopropanoate
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2-methyl-3-nitrobutane
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1-nitroethylphosphane
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N-[(2S)-butan-2-yl]-4-tert-butyl-2,6-dinitroaniline
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CID 88818947
CID 88818947
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Frequently Asked Questions

What is the IUPAC name of N-butan-2-ylnitramide?
The IUPAC name of N-butan-2-ylnitramide (CID 560605) is N-butan-2-ylnitramide.
What is the SMILES notation for N-butan-2-ylnitramide?
The canonical SMILES for N-butan-2-ylnitramide is CCC(C)N[N+](=O)[O-].
What is the InChIKey of N-butan-2-ylnitramide?
The InChIKey is KKMFWKMPXZYQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10N2O2/c1-3-4(2)5-6(7)8/h4-5H,3H2,1-2H3.
What are the key properties of N-butan-2-ylnitramide?
N-butan-2-ylnitramide has a molecular weight of 118.14 g/mol, XLogP of 0.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-ylnitramide is sourced from PubChem (CID 560605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).