1-[[carbamoyl(nitroso)amino]methyl]-1-nitrosourea

C3H6N6O4 — CID 172967542

IUPAC1-[[carbamoyl(nitroso)amino]methyl]-1-nitrosourea
SMILESNC(=O)N(CN(N=O)C(N)=O)N=O
InChIInChI=1S/C3H6N6O4/c4-2(10)8(6-12)1-9(7-13)3(5)11/h1H2,(H2,4,10)(H2,5,11)
InChIKeyKWMYVSHCRKUWDP-UHFFFAOYSA-N
MW190.12 g/mol
LogP-0.93
Rot. Bonds4

About 1-[[carbamoyl(nitroso)amino]methyl]-1-nitrosourea

1-[[carbamoyl(nitroso)amino]methyl]-1-nitrosourea (PubChem CID 172967542) has the molecular formula C3H6N6O4 and a molecular weight of 190.12 g/mol. Its IUPAC name is 1-[[carbamoyl(nitroso)amino]methyl]-1-nitrosourea.

Molecular Properties

Compound Name1-[[carbamoyl(nitroso)amino]methyl]-1-nitrosourea
PubChem CID172967542
Molecular FormulaC3H6N6O4
Molecular Weight190.12 g/mol
Exact Mass190.05
IUPAC Name1-[[carbamoyl(nitroso)amino]methyl]-1-nitrosourea
SMILESNC(=O)N(CN(N=O)C(N)=O)N=O
InChIInChI=1S/C3H6N6O4/c4-2(10)8(6-12)1-9(7-13)3(5)11/h1H2,(H2,4,10)(H2,5,11)
InChIKeyKWMYVSHCRKUWDP-UHFFFAOYSA-N
XLogP-0.93
TPSA151.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.12
LogP ≤ 5-0.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

1-ethyl-1-nitrosourea
CID 159023173
1-(4-methoxybutyl)-1-nitrosourea
CID 13445105
2-[(2-amino-2-oxoethyl)-nitrosoamino]acetamide
CID 172967660
1-methyl-1-nitrosourea;nitrous amide
CID 87568751
1-[carbamoyl(nitroso)amino]-1-(nitrosomethyl)urea
CID 90877601
2-[[2-hydroxyethyl(prop-2-enyl)amino]-nitrosoamino]acetamide
CID 54357816
N-nitroso-N-prop-2-ynylacetamide
CID 15169450
3-[ethyl(nitroso)amino]propanamide
CID 172967454
2-[bis(2-hydroxyethyl)amino]acetamide;dihydrochloride
CID 18671967
(2S)-2-amino-4-[2-chloroethyl(nitroso)amino]-4-oxobutanoic acid
CID 88676174
N-nitroso-N-octadecylacetamide
CID 172967572
diamino(113C)methanone
CID 636363

Frequently Asked Questions

What is the IUPAC name of 1-[[carbamoyl(nitroso)amino]methyl]-1-nitrosourea?
The IUPAC name of 1-[[carbamoyl(nitroso)amino]methyl]-1-nitrosourea (CID 172967542) is 1-[[carbamoyl(nitroso)amino]methyl]-1-nitrosourea.
What is the SMILES notation for 1-[[carbamoyl(nitroso)amino]methyl]-1-nitrosourea?
The canonical SMILES for 1-[[carbamoyl(nitroso)amino]methyl]-1-nitrosourea is NC(=O)N(CN(N=O)C(N)=O)N=O.
What is the InChIKey of 1-[[carbamoyl(nitroso)amino]methyl]-1-nitrosourea?
The InChIKey is KWMYVSHCRKUWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6N6O4/c4-2(10)8(6-12)1-9(7-13)3(5)11/h1H2,(H2,4,10)(H2,5,11).
What are the key properties of 1-[[carbamoyl(nitroso)amino]methyl]-1-nitrosourea?
1-[[carbamoyl(nitroso)amino]methyl]-1-nitrosourea has a molecular weight of 190.12 g/mol, XLogP of -0.93, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[carbamoyl(nitroso)amino]methyl]-1-nitrosourea is sourced from PubChem (CID 172967542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).