N-[(1Z,3Z)-1-chloro-1-(methylideneamino)penta-1,3-dien-2-yl]butanamide

C10H15ClN2O — CID 170583054

IUPACN-[(1Z,3Z)-1-chloro-1-(methylideneamino)penta-1,3-dien-2-yl]butanamide
SMILESC=N/C(Cl)=C(\C=C/C)NC(=O)CCC
InChIInChI=1S/C10H15ClN2O/c1-4-6-8(10(11)12-3)13-9(14)7-5-2/h4,6H,3,5,7H2,1-2H3,(H,13,14)/b6-4-,10-8+
InChIKeyPTBGTDDGTDDJHB-YUFRWXHNSA-N
MW214.70 g/mol
LogP2.59
Rot. Bonds5

About N-[(1Z,3Z)-1-chloro-1-(methylideneamino)penta-1,3-dien-2-yl]butanamide

N-[(1Z,3Z)-1-chloro-1-(methylideneamino)penta-1,3-dien-2-yl]butanamide (PubChem CID 170583054) has the molecular formula C10H15ClN2O and a molecular weight of 214.70 g/mol. Its IUPAC name is N-[(1Z,3Z)-1-chloro-1-(methylideneamino)penta-1,3-dien-2-yl]butanamide.

Molecular Properties

Compound NameN-[(1Z,3Z)-1-chloro-1-(methylideneamino)penta-1,3-dien-2-yl]butanamide
PubChem CID170583054
Molecular FormulaC10H15ClN2O
Molecular Weight214.70 g/mol
Exact Mass214.09
IUPAC NameN-[(1Z,3Z)-1-chloro-1-(methylideneamino)penta-1,3-dien-2-yl]butanamide
SMILESC=N/C(Cl)=C(\C=C/C)NC(=O)CCC
InChIInChI=1S/C10H15ClN2O/c1-4-6-8(10(11)12-3)13-9(14)7-5-2/h4,6H,3,5,7H2,1-2H3,(H,13,14)/b6-4-,10-8+
InChIKeyPTBGTDDGTDDJHB-YUFRWXHNSA-N
XLogP2.59
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.70
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1Z,3Z)-1-chloro-1-(methylideneamino)penta-1,3-dien-2-yl]butanamide?
The IUPAC name of N-[(1Z,3Z)-1-chloro-1-(methylideneamino)penta-1,3-dien-2-yl]butanamide (CID 170583054) is N-[(1Z,3Z)-1-chloro-1-(methylideneamino)penta-1,3-dien-2-yl]butanamide.
What is the SMILES notation for N-[(1Z,3Z)-1-chloro-1-(methylideneamino)penta-1,3-dien-2-yl]butanamide?
The canonical SMILES for N-[(1Z,3Z)-1-chloro-1-(methylideneamino)penta-1,3-dien-2-yl]butanamide is C=N/C(Cl)=C(\C=C/C)NC(=O)CCC.
What is the InChIKey of N-[(1Z,3Z)-1-chloro-1-(methylideneamino)penta-1,3-dien-2-yl]butanamide?
The InChIKey is PTBGTDDGTDDJHB-YUFRWXHNSA-N. The full InChI is InChI=1S/C10H15ClN2O/c1-4-6-8(10(11)12-3)13-9(14)7-5-2/h4,6H,3,5,7H2,1-2H3,(H,13,14)/b6-4-,10-8+.
What are the key properties of N-[(1Z,3Z)-1-chloro-1-(methylideneamino)penta-1,3-dien-2-yl]butanamide?
N-[(1Z,3Z)-1-chloro-1-(methylideneamino)penta-1,3-dien-2-yl]butanamide has a molecular weight of 214.70 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z,3Z)-1-chloro-1-(methylideneamino)penta-1,3-dien-2-yl]butanamide is sourced from PubChem (CID 170583054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).