N-chloro-N-(3,5-dimethoxyphenyl)-2-[(2-nitrophenyl)diazenyl]-3-oxobutanamide

C18H17ClN4O6 — CID 101328700

IUPACN-chloro-N-(3,5-dimethoxyphenyl)-2-[(2-nitrophenyl)diazenyl]-3-oxobutanamide
SMILESCOc1cc(OC)cc(N(Cl)C(=O)C(/N=N/c2ccccc2[N+](=O)[O-])C(C)=O)c1
InChIInChI=1S/C18H17ClN4O6/c1-11(24)17(21-20-15-6-4-5-7-16(15)23(26)27)18(25)22(19)12-8-13(28-2)10-14(9-12)29-3/h4-10,17H,1-3H3/b21-20+
InChIKeyZKUWKMVGVDXXQV-QZQOTICOSA-N
MW420.81 g/mol
LogP3.84
Rot. Bonds8

About N-chloro-N-(3,5-dimethoxyphenyl)-2-[(2-nitrophenyl)diazenyl]-3-oxobutanamide

N-chloro-N-(3,5-dimethoxyphenyl)-2-[(2-nitrophenyl)diazenyl]-3-oxobutanamide (PubChem CID 101328700) has the molecular formula C18H17ClN4O6 and a molecular weight of 420.81 g/mol. Its IUPAC name is N-chloro-N-(3,5-dimethoxyphenyl)-2-[(2-nitrophenyl)diazenyl]-3-oxobutanamide.

Molecular Properties

Compound NameN-chloro-N-(3,5-dimethoxyphenyl)-2-[(2-nitrophenyl)diazenyl]-3-oxobutanamide
PubChem CID101328700
Molecular FormulaC18H17ClN4O6
Molecular Weight420.81 g/mol
Exact Mass420.08
IUPAC NameN-chloro-N-(3,5-dimethoxyphenyl)-2-[(2-nitrophenyl)diazenyl]-3-oxobutanamide
SMILESCOc1cc(OC)cc(N(Cl)C(=O)C(/N=N/c2ccccc2[N+](=O)[O-])C(C)=O)c1
InChIInChI=1S/C18H17ClN4O6/c1-11(24)17(21-20-15-6-4-5-7-16(15)23(26)27)18(25)22(19)12-8-13(28-2)10-14(9-12)29-3/h4-10,17H,1-3H3/b21-20+
InChIKeyZKUWKMVGVDXXQV-QZQOTICOSA-N
XLogP3.84
TPSA123.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.81
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

N-chloro-2-[(2-chloro-3,5-dimethoxyphenyl)diazenyl]-N-(3,5-diethoxyphenyl)-3-oxobutanamide
CID 101328915
(2R)-2-[(2-nitrophenyl)diazenyl]-3-oxo-N-phenylbutanamide
CID 98047866
(2S)-2-[(2-nitrophenyl)diazenyl]-3-oxo-N-phenylbutanamide
CID 98047865
N-chloro-N-(2,3-dimethoxyphenyl)-2-[(3-nitrophenyl)diazenyl]-3-oxobutanamide
CID 101328701
N-chloro-2-[(2-chloro-3,4-dimethoxyphenyl)diazenyl]-N-(2,5-dimethoxyphenyl)-3-oxobutanamide
CID 101328824
N-(2-methoxyphenyl)-2-[[2-nitro-4-(trioxidanylsulfanyl)phenyl]diazenyl]-3-oxobutanamide
CID 58587331
N-chloro-2-[(4-chloro-2,5-dimethoxyphenyl)diazenyl]-N-(2,6-diethoxyphenyl)-3-oxobutanamide
CID 101328903
(2S)-2-[(4-chloro-2-nitrophenyl)diazenyl]-N-(4-ethoxyphenyl)-3-oxobutanamide
CID 98047869
chloro-(2-nitrophenyl)diazene
CID 13403227
N-(5-chloro-2-methylphenyl)-2-[(4-chloro-2-nitrophenyl)diazenyl]-3-oxobutanamide
CID 57349604
4-[[1-(2-methylanilino)-1,3-dioxobutan-2-yl]diazenyl]-3-nitrobenzenesulfonic acid
CID 21115874
N-chloro-2-[(2-chloro-3,4-dimethoxyphenyl)diazenyl]-N-(2,6-diethoxyphenyl)-3-oxobutanamide
CID 101328894

Frequently Asked Questions

What is the IUPAC name of N-chloro-N-(3,5-dimethoxyphenyl)-2-[(2-nitrophenyl)diazenyl]-3-oxobutanamide?
The IUPAC name of N-chloro-N-(3,5-dimethoxyphenyl)-2-[(2-nitrophenyl)diazenyl]-3-oxobutanamide (CID 101328700) is N-chloro-N-(3,5-dimethoxyphenyl)-2-[(2-nitrophenyl)diazenyl]-3-oxobutanamide.
What is the SMILES notation for N-chloro-N-(3,5-dimethoxyphenyl)-2-[(2-nitrophenyl)diazenyl]-3-oxobutanamide?
The canonical SMILES for N-chloro-N-(3,5-dimethoxyphenyl)-2-[(2-nitrophenyl)diazenyl]-3-oxobutanamide is COc1cc(OC)cc(N(Cl)C(=O)C(/N=N/c2ccccc2[N+](=O)[O-])C(C)=O)c1.
What is the InChIKey of N-chloro-N-(3,5-dimethoxyphenyl)-2-[(2-nitrophenyl)diazenyl]-3-oxobutanamide?
The InChIKey is ZKUWKMVGVDXXQV-QZQOTICOSA-N. The full InChI is InChI=1S/C18H17ClN4O6/c1-11(24)17(21-20-15-6-4-5-7-16(15)23(26)27)18(25)22(19)12-8-13(28-2)10-14(9-12)29-3/h4-10,17H,1-3H3/b21-20+.
What are the key properties of N-chloro-N-(3,5-dimethoxyphenyl)-2-[(2-nitrophenyl)diazenyl]-3-oxobutanamide?
N-chloro-N-(3,5-dimethoxyphenyl)-2-[(2-nitrophenyl)diazenyl]-3-oxobutanamide has a molecular weight of 420.81 g/mol, XLogP of 3.84, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-chloro-N-(3,5-dimethoxyphenyl)-2-[(2-nitrophenyl)diazenyl]-3-oxobutanamide is sourced from PubChem (CID 101328700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).