(Z)-3-[butyl(methyl)amino]-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide

C15H17ClN4O3 — CID 108853829

IUPAC(Z)-3-[butyl(methyl)amino]-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide
SMILESCCCCN(C)/C=C(/C#N)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C15H17ClN4O3/c1-3-4-7-19(2)10-11(9-17)15(21)18-14-8-12(20(22)23)5-6-13(14)16/h5-6,8,10H,3-4,7H2,1-2H3,(H,18,21)/b11-10-
InChIKeyAESBJRDVKUKMRB-KHPPLWFESA-N
MW336.78 g/mol
LogP3.33
Rot. Bonds7

About (Z)-3-[butyl(methyl)amino]-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide

(Z)-3-[butyl(methyl)amino]-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide (PubChem CID 108853829) has the molecular formula C15H17ClN4O3 and a molecular weight of 336.78 g/mol. Its IUPAC name is (Z)-3-[butyl(methyl)amino]-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[butyl(methyl)amino]-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide
PubChem CID108853829
Molecular FormulaC15H17ClN4O3
Molecular Weight336.78 g/mol
Exact Mass336.10
IUPAC Name(Z)-3-[butyl(methyl)amino]-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide
SMILESCCCCN(C)/C=C(/C#N)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C15H17ClN4O3/c1-3-4-7-19(2)10-11(9-17)15(21)18-14-8-12(20(22)23)5-6-13(14)16/h5-6,8,10H,3-4,7H2,1-2H3,(H,18,21)/b11-10-
InChIKeyAESBJRDVKUKMRB-KHPPLWFESA-N
XLogP3.33
TPSA99.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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

(Z)-3-[butyl(methyl)amino]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 108852710
(Z)-3-[butyl(methyl)amino]-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide
CID 108828936
(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(propylamino)prop-2-enamide
CID 108853620
(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(dibutylamino)prop-2-enamide
CID 108852298
(Z)-3-[butyl(methyl)amino]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 108860505
(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[4-(diethylamino)-2-methylanilino]prop-2-enamide
CID 108853900
(Z)-3-(4-chloro-3-nitroanilino)-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide
CID 108853706
(Z)-2-cyano-N-(2,5-dichlorophenyl)-3-(dipropylamino)prop-2-enamide
CID 108825593
(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-propylprop-2-enamide
CID 108820252
(Z)-3-[butyl(methyl)amino]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 108827455
(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(3-fluoroanilino)prop-2-enamide
CID 108853884
(Z)-N-(4-bromophenyl)-3-[butyl(methyl)amino]-2-cyanoprop-2-enamide
CID 108815898

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[butyl(methyl)amino]-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-3-[butyl(methyl)amino]-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide (CID 108853829) is (Z)-3-[butyl(methyl)amino]-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-[butyl(methyl)amino]-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-3-[butyl(methyl)amino]-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide is CCCCN(C)/C=C(/C#N)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of (Z)-3-[butyl(methyl)amino]-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide?
The InChIKey is AESBJRDVKUKMRB-KHPPLWFESA-N. The full InChI is InChI=1S/C15H17ClN4O3/c1-3-4-7-19(2)10-11(9-17)15(21)18-14-8-12(20(22)23)5-6-13(14)16/h5-6,8,10H,3-4,7H2,1-2H3,(H,18,21)/b11-10-.
What are the key properties of (Z)-3-[butyl(methyl)amino]-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide?
(Z)-3-[butyl(methyl)amino]-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide has a molecular weight of 336.78 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[butyl(methyl)amino]-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 108853829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).