1-(2-chloroethyl)-3-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-1-nitrosourea;hydrochloride

C11H16Cl2N4O4 — CID 21483639

IUPAC1-(2-chloroethyl)-3-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-1-nitrosourea;hydrochloride
SMILESCc1ncc(CO)c(CNC(=O)N(CCCl)N=O)c1O.Cl
InChIInChI=1S/C11H15ClN4O4.ClH/c1-7-10(18)9(8(6-17)4-13-7)5-14-11(19)16(15-20)3-2-12;/h4,17-18H,2-3,5-6H2,1H3,(H,14,19);1H
InChIKeySRDPYFQZFQJPCB-UHFFFAOYSA-N
MW339.18 g/mol
LogP1.44
Rot. Bonds6

About 1-(2-chloroethyl)-3-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-1-nitrosourea;hydrochloride

1-(2-chloroethyl)-3-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-1-nitrosourea;hydrochloride (PubChem CID 21483639) has the molecular formula C11H16Cl2N4O4 and a molecular weight of 339.18 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-1-nitrosourea;hydrochloride.

Molecular Properties

Compound Name1-(2-chloroethyl)-3-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-1-nitrosourea;hydrochloride
PubChem CID21483639
Molecular FormulaC11H16Cl2N4O4
Molecular Weight339.18 g/mol
Exact Mass338.05
IUPAC Name1-(2-chloroethyl)-3-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-1-nitrosourea;hydrochloride
SMILESCc1ncc(CO)c(CNC(=O)N(CCCl)N=O)c1O.Cl
InChIInChI=1S/C11H15ClN4O4.ClH/c1-7-10(18)9(8(6-17)4-13-7)5-14-11(19)16(15-20)3-2-12;/h4,17-18H,2-3,5-6H2,1H3,(H,14,19);1H
InChIKeySRDPYFQZFQJPCB-UHFFFAOYSA-N
XLogP1.44
TPSA115.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.18
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-3-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-1-nitrosourea;hydrochloride?
The IUPAC name of 1-(2-chloroethyl)-3-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-1-nitrosourea;hydrochloride (CID 21483639) is 1-(2-chloroethyl)-3-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-1-nitrosourea;hydrochloride.
What is the SMILES notation for 1-(2-chloroethyl)-3-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-1-nitrosourea;hydrochloride?
The canonical SMILES for 1-(2-chloroethyl)-3-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-1-nitrosourea;hydrochloride is Cc1ncc(CO)c(CNC(=O)N(CCCl)N=O)c1O.Cl.
What is the InChIKey of 1-(2-chloroethyl)-3-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-1-nitrosourea;hydrochloride?
The InChIKey is SRDPYFQZFQJPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN4O4.ClH/c1-7-10(18)9(8(6-17)4-13-7)5-14-11(19)16(15-20)3-2-12;/h4,17-18H,2-3,5-6H2,1H3,(H,14,19);1H.
What are the key properties of 1-(2-chloroethyl)-3-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-1-nitrosourea;hydrochloride?
1-(2-chloroethyl)-3-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-1-nitrosourea;hydrochloride has a molecular weight of 339.18 g/mol, XLogP of 1.44, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-3-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-1-nitrosourea;hydrochloride is sourced from PubChem (CID 21483639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).