2-[[2-chloroethyl(nitroso)carbamoyl]amino]ethyl 1-methyl-4H-pyridine-3-carboxylate

C12H17ClN4O4 — CID 15680047

IUPAC2-[[2-chloroethyl(nitroso)carbamoyl]amino]ethyl 1-methyl-4H-pyridine-3-carboxylate
SMILESCN1C=CCC(C(=O)OCCNC(=O)N(CCCl)N=O)=C1
InChIInChI=1S/C12H17ClN4O4/c1-16-6-2-3-10(9-16)11(18)21-8-5-14-12(19)17(15-20)7-4-13/h2,6,9H,3-5,7-8H2,1H3,(H,14,19)
InChIKeySZVHJUMJJXAAHZ-UHFFFAOYSA-N
MW316.75 g/mol
LogP1.19
Rot. Bonds7

About 2-[[2-chloroethyl(nitroso)carbamoyl]amino]ethyl 1-methyl-4H-pyridine-3-carboxylate

2-[[2-chloroethyl(nitroso)carbamoyl]amino]ethyl 1-methyl-4H-pyridine-3-carboxylate (PubChem CID 15680047) has the molecular formula C12H17ClN4O4 and a molecular weight of 316.75 g/mol. Its IUPAC name is 2-[[2-chloroethyl(nitroso)carbamoyl]amino]ethyl 1-methyl-4H-pyridine-3-carboxylate.

Molecular Properties

Compound Name2-[[2-chloroethyl(nitroso)carbamoyl]amino]ethyl 1-methyl-4H-pyridine-3-carboxylate
PubChem CID15680047
Molecular FormulaC12H17ClN4O4
Molecular Weight316.75 g/mol
Exact Mass316.09
IUPAC Name2-[[2-chloroethyl(nitroso)carbamoyl]amino]ethyl 1-methyl-4H-pyridine-3-carboxylate
SMILESCN1C=CCC(C(=O)OCCNC(=O)N(CCCl)N=O)=C1
InChIInChI=1S/C12H17ClN4O4/c1-16-6-2-3-10(9-16)11(18)21-8-5-14-12(19)17(15-20)7-4-13/h2,6,9H,3-5,7-8H2,1H3,(H,14,19)
InChIKeySZVHJUMJJXAAHZ-UHFFFAOYSA-N
XLogP1.19
TPSA91.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.75
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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

3-[2-(2-aminoethyldisulfanyl)ethyl]-1-(2-chloroethyl)-1-nitrosourea
CID 87233521
1-(2-chloroethyl)-3-[4-(4-ethyl-2,3-dioxopiperazin-1-yl)butyl]-1-nitrosourea
CID 3052551
1-(2-chloroethyl)-1-nitroso-3-(3-triethylsilylpropyl)urea
CID 71334036
1-(2-chloroethyl)-3-[2-(dipropylsulfamoyl)ethyl]-1-nitrosourea
CID 3021905
(2-methyl-2,3-dihydro-1,4-dioxin-5-yl)methyl 1-methyl-4H-pyridine-3-carboxylate
CID 155378273
N-[2-(3,4-dihydroxyphenyl)ethyl]-1-methyl-4H-pyridine-3-carboxamide
CID 14050428
3-[(2-amino-2-methyl-1H-pyrimidin-5-yl)methyl]-1-(2-chloroethyl)-1-nitrosourea;hydrochloride
CID 87865403
1-(2-chloroethyl)-3-[2-(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)-2-methoxyethyl]-1-nitrosourea
CID 14585715
1,3-bis(2-chloroethyl)-1-nitrosourea;(8R,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
CID 135362562
N-(2-chloroethyl)-2-[[2-chloroethyl(nitroso)carbamoyl]amino]-3-methylpentanamide
CID 13361543
3-[(4-amino-2-methylpyrimidin-1-ium-5-yl)methyl]-1-(2-chloroethyl)-1-nitrosourea chloride
CID 139061274
[6-[[2-chloroethyl(nitroso)carbamoyl]amino]-1-hydroxy-1-phosphonohexyl]phosphonic acid
CID 19391839

Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloroethyl(nitroso)carbamoyl]amino]ethyl 1-methyl-4H-pyridine-3-carboxylate?
The IUPAC name of 2-[[2-chloroethyl(nitroso)carbamoyl]amino]ethyl 1-methyl-4H-pyridine-3-carboxylate (CID 15680047) is 2-[[2-chloroethyl(nitroso)carbamoyl]amino]ethyl 1-methyl-4H-pyridine-3-carboxylate.
What is the SMILES notation for 2-[[2-chloroethyl(nitroso)carbamoyl]amino]ethyl 1-methyl-4H-pyridine-3-carboxylate?
The canonical SMILES for 2-[[2-chloroethyl(nitroso)carbamoyl]amino]ethyl 1-methyl-4H-pyridine-3-carboxylate is CN1C=CCC(C(=O)OCCNC(=O)N(CCCl)N=O)=C1.
What is the InChIKey of 2-[[2-chloroethyl(nitroso)carbamoyl]amino]ethyl 1-methyl-4H-pyridine-3-carboxylate?
The InChIKey is SZVHJUMJJXAAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN4O4/c1-16-6-2-3-10(9-16)11(18)21-8-5-14-12(19)17(15-20)7-4-13/h2,6,9H,3-5,7-8H2,1H3,(H,14,19).
What are the key properties of 2-[[2-chloroethyl(nitroso)carbamoyl]amino]ethyl 1-methyl-4H-pyridine-3-carboxylate?
2-[[2-chloroethyl(nitroso)carbamoyl]amino]ethyl 1-methyl-4H-pyridine-3-carboxylate has a molecular weight of 316.75 g/mol, XLogP of 1.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-chloroethyl(nitroso)carbamoyl]amino]ethyl 1-methyl-4H-pyridine-3-carboxylate is sourced from PubChem (CID 15680047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).