3-chloro-4-hydrazinyl-N-(2-hydroxyethyl)-5-nitro-N-propan-2-ylbenzamide

C12H17ClN4O4 — CID 62241877

IUPAC3-chloro-4-hydrazinyl-N-(2-hydroxyethyl)-5-nitro-N-propan-2-ylbenzamide
SMILESCC(C)N(CCO)C(=O)c1cc(Cl)c(NN)c([N+](=O)[O-])c1
InChIInChI=1S/C12H17ClN4O4/c1-7(2)16(3-4-18)12(19)8-5-9(13)11(15-14)10(6-8)17(20)21/h5-7,15,18H,3-4,14H2,1-2H3
InChIKeyJZROIOXFWRLTDG-UHFFFAOYSA-N
MW316.75 g/mol
LogP1.38
Rot. Bonds6

About 3-chloro-4-hydrazinyl-N-(2-hydroxyethyl)-5-nitro-N-propan-2-ylbenzamide

3-chloro-4-hydrazinyl-N-(2-hydroxyethyl)-5-nitro-N-propan-2-ylbenzamide (PubChem CID 62241877) has the molecular formula C12H17ClN4O4 and a molecular weight of 316.75 g/mol. Its IUPAC name is 3-chloro-4-hydrazinyl-N-(2-hydroxyethyl)-5-nitro-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-chloro-4-hydrazinyl-N-(2-hydroxyethyl)-5-nitro-N-propan-2-ylbenzamide
PubChem CID62241877
Molecular FormulaC12H17ClN4O4
Molecular Weight316.75 g/mol
Exact Mass316.09
IUPAC Name3-chloro-4-hydrazinyl-N-(2-hydroxyethyl)-5-nitro-N-propan-2-ylbenzamide
SMILESCC(C)N(CCO)C(=O)c1cc(Cl)c(NN)c([N+](=O)[O-])c1
InChIInChI=1S/C12H17ClN4O4/c1-7(2)16(3-4-18)12(19)8-5-9(13)11(15-14)10(6-8)17(20)21/h5-7,15,18H,3-4,14H2,1-2H3
InChIKeyJZROIOXFWRLTDG-UHFFFAOYSA-N
XLogP1.38
TPSA121.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.75
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-hydrazinyl-N-(4-methylpentyl)-5-nitrobenzamide
CID 63004226
3-chloro-4-hydrazinyl-5-nitro-N-propylbenzamide
CID 62237870
3,4-dichloro-N-ethyl-5-nitro-N-propan-2-ylbenzamide
CID 43377659
N-(2-hydroxyethyl)-3-methyl-4-nitro-N-propan-2-ylbenzamide
CID 43573129
3-chloro-4-hydrazinyl-5-nitro-N-(2-sulfamoylethyl)benzamide
CID 62243070
N-(2-hydroxyethyl)-4-nitro-N-propan-2-ylbenzamide
CID 43573013
3-chloro-N-(2-ethoxyethyl)-4-hydrazinyl-5-nitrobenzamide
CID 62234304
3-chloro-4-(methylamino)-5-nitro-N,N-dipropylbenzamide
CID 62165643
2-chloro-N-(2-hydroxyethyl)-3-nitro-N-propan-2-ylbenzamide
CID 112576318
2-amino-5-fluoro-N-(2-hydroxyethyl)-3-nitro-N-propan-2-ylbenzamide
CID 103829178
(3-chloro-4-hydrazinyl-5-nitrophenyl)-pyrrolidin-1-ylmethanone
CID 62237135
2,4-difluoro-N-(2-hydroxyethyl)-5-nitro-N-propan-2-ylbenzamide
CID 43573536

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-hydrazinyl-N-(2-hydroxyethyl)-5-nitro-N-propan-2-ylbenzamide?
The IUPAC name of 3-chloro-4-hydrazinyl-N-(2-hydroxyethyl)-5-nitro-N-propan-2-ylbenzamide (CID 62241877) is 3-chloro-4-hydrazinyl-N-(2-hydroxyethyl)-5-nitro-N-propan-2-ylbenzamide.
What is the SMILES notation for 3-chloro-4-hydrazinyl-N-(2-hydroxyethyl)-5-nitro-N-propan-2-ylbenzamide?
The canonical SMILES for 3-chloro-4-hydrazinyl-N-(2-hydroxyethyl)-5-nitro-N-propan-2-ylbenzamide is CC(C)N(CCO)C(=O)c1cc(Cl)c(NN)c([N+](=O)[O-])c1.
What is the InChIKey of 3-chloro-4-hydrazinyl-N-(2-hydroxyethyl)-5-nitro-N-propan-2-ylbenzamide?
The InChIKey is JZROIOXFWRLTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN4O4/c1-7(2)16(3-4-18)12(19)8-5-9(13)11(15-14)10(6-8)17(20)21/h5-7,15,18H,3-4,14H2,1-2H3.
What are the key properties of 3-chloro-4-hydrazinyl-N-(2-hydroxyethyl)-5-nitro-N-propan-2-ylbenzamide?
3-chloro-4-hydrazinyl-N-(2-hydroxyethyl)-5-nitro-N-propan-2-ylbenzamide has a molecular weight of 316.75 g/mol, XLogP of 1.38, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-hydrazinyl-N-(2-hydroxyethyl)-5-nitro-N-propan-2-ylbenzamide is sourced from PubChem (CID 62241877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).