N-butyl-3-chloro-2-hydroxy-4-nitro-5-prop-1-enylbenzamide

C14H17ClN2O4 — CID 173461903

IUPACN-butyl-3-chloro-2-hydroxy-4-nitro-5-prop-1-enylbenzamide
SMILESCC=Cc1cc(C(=O)NCCCC)c(O)c(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C14H17ClN2O4/c1-3-5-7-16-14(19)10-8-9(6-4-2)12(17(20)21)11(15)13(10)18/h4,6,8,18H,3,5,7H2,1-2H3,(H,16,19)
InChIKeyZUTLRLRNSONCQX-UHFFFAOYSA-N
MW312.75 g/mol
LogP3.52
Rot. Bonds6

About N-butyl-3-chloro-2-hydroxy-4-nitro-5-prop-1-enylbenzamide

N-butyl-3-chloro-2-hydroxy-4-nitro-5-prop-1-enylbenzamide (PubChem CID 173461903) has the molecular formula C14H17ClN2O4 and a molecular weight of 312.75 g/mol. Its IUPAC name is N-butyl-3-chloro-2-hydroxy-4-nitro-5-prop-1-enylbenzamide.

Molecular Properties

Compound NameN-butyl-3-chloro-2-hydroxy-4-nitro-5-prop-1-enylbenzamide
PubChem CID173461903
Molecular FormulaC14H17ClN2O4
Molecular Weight312.75 g/mol
Exact Mass312.09
IUPAC NameN-butyl-3-chloro-2-hydroxy-4-nitro-5-prop-1-enylbenzamide
SMILESCC=Cc1cc(C(=O)NCCCC)c(O)c(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C14H17ClN2O4/c1-3-5-7-16-14(19)10-8-9(6-4-2)12(17(20)21)11(15)13(10)18/h4,6,8,18H,3,5,7H2,1-2H3,(H,16,19)
InChIKeyZUTLRLRNSONCQX-UHFFFAOYSA-N
XLogP3.52
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-2-hydroxy-4-nitro-N-phenyl-5-prop-1-enylbenzamide
CID 173461837
2-hydroxy-3,5-dinitro-N-octadecylbenzamide
CID 3809844
N-butyl-2-chloro-5-nitropyridine-4-carboxamide
CID 103730741
2-hydroxy-3-nitro-N-octylbenzamide
CID 107076295
2,4-diamino-N-butyl-5-nitrobenzamide
CID 12792126
5-chloro-N-decyl-2-nitrobenzamide
CID 4113586
N-butyl-3,4,5-trimethoxy-2-nitrobenzamide
CID 36711009
N-butyl-2-chloro-5-nitro-3-sulfamoylbenzamide
CID 65374407
N-butyl-3-hydroxy-5-nitrobenzamide
CID 125116137
2-chloro-N-heptyl-5-nitrobenzamide
CID 5111149
N-heptyl-2,4,6-trihydroxy-3-nitrobenzamide
CID 5272621
3-chloro-N-hexyl-4-nitrobenzamide
CID 82781291

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-chloro-2-hydroxy-4-nitro-5-prop-1-enylbenzamide?
The IUPAC name of N-butyl-3-chloro-2-hydroxy-4-nitro-5-prop-1-enylbenzamide (CID 173461903) is N-butyl-3-chloro-2-hydroxy-4-nitro-5-prop-1-enylbenzamide.
What is the SMILES notation for N-butyl-3-chloro-2-hydroxy-4-nitro-5-prop-1-enylbenzamide?
The canonical SMILES for N-butyl-3-chloro-2-hydroxy-4-nitro-5-prop-1-enylbenzamide is CC=Cc1cc(C(=O)NCCCC)c(O)c(Cl)c1[N+](=O)[O-].
What is the InChIKey of N-butyl-3-chloro-2-hydroxy-4-nitro-5-prop-1-enylbenzamide?
The InChIKey is ZUTLRLRNSONCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O4/c1-3-5-7-16-14(19)10-8-9(6-4-2)12(17(20)21)11(15)13(10)18/h4,6,8,18H,3,5,7H2,1-2H3,(H,16,19).
What are the key properties of N-butyl-3-chloro-2-hydroxy-4-nitro-5-prop-1-enylbenzamide?
N-butyl-3-chloro-2-hydroxy-4-nitro-5-prop-1-enylbenzamide has a molecular weight of 312.75 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-chloro-2-hydroxy-4-nitro-5-prop-1-enylbenzamide is sourced from PubChem (CID 173461903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).