N-[4-chloro-3,3-dimethyl-4-(5-methyl-4-nitroimidazol-1-yl)butan-2-ylidene]hydroxylamine

C10H15ClN4O3 — CID 173444688

IUPACN-[4-chloro-3,3-dimethyl-4-(5-methyl-4-nitroimidazol-1-yl)butan-2-ylidene]hydroxylamine
SMILESCC(=NO)C(C)(C)C(Cl)n1cnc([N+](=O)[O-])c1C
InChIInChI=1S/C10H15ClN4O3/c1-6-8(15(17)18)12-5-14(6)9(11)10(3,4)7(2)13-16/h5,9,16H,1-4H3
InChIKeyLDWSCHVPNZYQTI-UHFFFAOYSA-N
MW274.71 g/mol
LogP2.71
Rot. Bonds4

About N-[4-chloro-3,3-dimethyl-4-(5-methyl-4-nitroimidazol-1-yl)butan-2-ylidene]hydroxylamine

N-[4-chloro-3,3-dimethyl-4-(5-methyl-4-nitroimidazol-1-yl)butan-2-ylidene]hydroxylamine (PubChem CID 173444688) has the molecular formula C10H15ClN4O3 and a molecular weight of 274.71 g/mol. Its IUPAC name is N-[4-chloro-3,3-dimethyl-4-(5-methyl-4-nitroimidazol-1-yl)butan-2-ylidene]hydroxylamine.

Molecular Properties

Compound NameN-[4-chloro-3,3-dimethyl-4-(5-methyl-4-nitroimidazol-1-yl)butan-2-ylidene]hydroxylamine
PubChem CID173444688
Molecular FormulaC10H15ClN4O3
Molecular Weight274.71 g/mol
Exact Mass274.08
IUPAC NameN-[4-chloro-3,3-dimethyl-4-(5-methyl-4-nitroimidazol-1-yl)butan-2-ylidene]hydroxylamine
SMILESCC(=NO)C(C)(C)C(Cl)n1cnc([N+](=O)[O-])c1C
InChIInChI=1S/C10H15ClN4O3/c1-6-8(15(17)18)12-5-14(6)9(11)10(3,4)7(2)13-16/h5,9,16H,1-4H3
InChIKeyLDWSCHVPNZYQTI-UHFFFAOYSA-N
XLogP2.71
TPSA93.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.71
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[4-chloro-3,3-dimethyl-4-(5-methyl-4-nitroimidazol-1-yl)butan-2-ylidene]hydroxylamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-methyl-2-(5-methyl-4-nitroimidazol-1-yl)propylidene]hydroxylamine
CID 152759406
(NE)-N-[3,3-dimethyl-1-(5-methyl-4-nitroimidazol-1-yl)butan-2-ylidene]hydroxylamine
CID 20518213
(5-nitro-3-propan-2-ylimidazol-4-yl)methanol
CID 171477912
5-(2-chloro-4-methylpentan-3-yl)-1-methyl-4-nitroimidazole
CID 63205580
N-(4-chloro-5-methyl-3-nitropyrazol-1-yl)propan-2-imine
CID 3091772
1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitroimidazole
CID 23242063
(2R)-N-(4-acetamidophenyl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)propanamide
CID 1257990
N-[3-[[2-[[(3-hydroxyimino-2-methylbutan-2-yl)amino]methyl]-4-(2-nitroimidazol-1-yl)butyl]amino]-3-methylbutan-2-ylidene]hydroxylamine
CID 85115533
3-(3-methyl-5-nitroimidazol-4-yl)pentan-2-ol
CID 63201536
4,5-dichloro-2-[(2E)-2-hydroxyiminopropyl]-6-nitropyridazin-3-one
CID 14842399
3-methyl-N-(3-methylbut-2-enyl)-5-nitroimidazol-4-amine
CID 103525339
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-3-(5-methyl-3,4-dinitropyrazol-1-yl)butanedioic acid
CID 91555605

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3,3-dimethyl-4-(5-methyl-4-nitroimidazol-1-yl)butan-2-ylidene]hydroxylamine?
The IUPAC name of N-[4-chloro-3,3-dimethyl-4-(5-methyl-4-nitroimidazol-1-yl)butan-2-ylidene]hydroxylamine (CID 173444688) is N-[4-chloro-3,3-dimethyl-4-(5-methyl-4-nitroimidazol-1-yl)butan-2-ylidene]hydroxylamine.
What is the SMILES notation for N-[4-chloro-3,3-dimethyl-4-(5-methyl-4-nitroimidazol-1-yl)butan-2-ylidene]hydroxylamine?
The canonical SMILES for N-[4-chloro-3,3-dimethyl-4-(5-methyl-4-nitroimidazol-1-yl)butan-2-ylidene]hydroxylamine is CC(=NO)C(C)(C)C(Cl)n1cnc([N+](=O)[O-])c1C.
What is the InChIKey of N-[4-chloro-3,3-dimethyl-4-(5-methyl-4-nitroimidazol-1-yl)butan-2-ylidene]hydroxylamine?
The InChIKey is LDWSCHVPNZYQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClN4O3/c1-6-8(15(17)18)12-5-14(6)9(11)10(3,4)7(2)13-16/h5,9,16H,1-4H3.
What are the key properties of N-[4-chloro-3,3-dimethyl-4-(5-methyl-4-nitroimidazol-1-yl)butan-2-ylidene]hydroxylamine?
N-[4-chloro-3,3-dimethyl-4-(5-methyl-4-nitroimidazol-1-yl)butan-2-ylidene]hydroxylamine has a molecular weight of 274.71 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3,3-dimethyl-4-(5-methyl-4-nitroimidazol-1-yl)butan-2-ylidene]hydroxylamine is sourced from PubChem (CID 173444688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).