methyl N-[1-(N-nitrosoanilino)butan-2-yl]carbamate

C12H17N3O3 — CID 10538703

IUPACmethyl N-[1-(N-nitrosoanilino)butan-2-yl]carbamate
SMILESCCC(CN(N=O)c1ccccc1)NC(=O)OC
InChIInChI=1S/C12H17N3O3/c1-3-10(13-12(16)18-2)9-15(14-17)11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3,(H,13,16)
InChIKeyCQAAJDYXFYBMLV-UHFFFAOYSA-N
MW251.29 g/mol
LogP2.31
Rot. Bonds6

About methyl N-[1-(N-nitrosoanilino)butan-2-yl]carbamate

methyl N-[1-(N-nitrosoanilino)butan-2-yl]carbamate (PubChem CID 10538703) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is methyl N-[1-(N-nitrosoanilino)butan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-(N-nitrosoanilino)butan-2-yl]carbamate
PubChem CID10538703
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Namemethyl N-[1-(N-nitrosoanilino)butan-2-yl]carbamate
SMILESCCC(CN(N=O)c1ccccc1)NC(=O)OC
InChIInChI=1S/C12H17N3O3/c1-3-10(13-12(16)18-2)9-15(14-17)11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3,(H,13,16)
InChIKeyCQAAJDYXFYBMLV-UHFFFAOYSA-N
XLogP2.31
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[(2S)-1-phenylbutan-2-yl]carbamate
CID 118461048
methyl N-[1-(methoxycarbonylamino)butan-2-yl]carbamate
CID 54287904
2-(methoxycarbonylamino)butyl N-phenylcarbamate
CID 3136023
methyl N-[(2S)-4-oxo-1-phenylpentan-2-yl]carbamate
CID 66831258
tert-butyl N-[(2R)-1-(benzenesulfonyl)butan-2-yl]carbamate
CID 11758798
1-(4-aminophenyl)-3-pentan-3-yl-1-phenylurea
CID 108888323
benzyl N-(1-aminobutan-2-yl)carbamate;hydrochloride
CID 45072684
methyl N-[(2R)-5-methyl-4-oxo-1-phenylhexan-2-yl]carbamate
CID 59470684
methyl N-(1-aminopentan-3-yl)carbamate
CID 62651614
2-(N-methoxycarbonylanilino)butanoic acid
CID 70150820
N-[(2R)-1-methoxybutan-2-yl]benzamide
CID 40538172
methyl N-(1-methoxy-2-phenylethyl)carbamate
CID 11085058

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-(N-nitrosoanilino)butan-2-yl]carbamate?
The IUPAC name of methyl N-[1-(N-nitrosoanilino)butan-2-yl]carbamate (CID 10538703) is methyl N-[1-(N-nitrosoanilino)butan-2-yl]carbamate.
What is the SMILES notation for methyl N-[1-(N-nitrosoanilino)butan-2-yl]carbamate?
The canonical SMILES for methyl N-[1-(N-nitrosoanilino)butan-2-yl]carbamate is CCC(CN(N=O)c1ccccc1)NC(=O)OC.
What is the InChIKey of methyl N-[1-(N-nitrosoanilino)butan-2-yl]carbamate?
The InChIKey is CQAAJDYXFYBMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-3-10(13-12(16)18-2)9-15(14-17)11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3,(H,13,16).
What are the key properties of methyl N-[1-(N-nitrosoanilino)butan-2-yl]carbamate?
methyl N-[1-(N-nitrosoanilino)butan-2-yl]carbamate has a molecular weight of 251.29 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-(N-nitrosoanilino)butan-2-yl]carbamate is sourced from PubChem (CID 10538703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).