3-bromo-4-chloro-N-propylcyclohexa-1,3-diene-1-carboxamide

C10H13BrClNO — CID 163726394

IUPAC3-bromo-4-chloro-N-propylcyclohexa-1,3-diene-1-carboxamide
SMILESCCCNC(=O)C1=CC(Br)=C(Cl)CC1
InChIInChI=1S/C10H13BrClNO/c1-2-5-13-10(14)7-3-4-9(12)8(11)6-7/h6H,2-5H2,1H3,(H,13,14)
InChIKeyKVYPFWILZCDEGF-UHFFFAOYSA-N
MW278.58 g/mol
LogP3.08
Rot. Bonds3

About 3-bromo-4-chloro-N-propylcyclohexa-1,3-diene-1-carboxamide

3-bromo-4-chloro-N-propylcyclohexa-1,3-diene-1-carboxamide (PubChem CID 163726394) has the molecular formula C10H13BrClNO and a molecular weight of 278.58 g/mol. Its IUPAC name is 3-bromo-4-chloro-N-propylcyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

Compound Name3-bromo-4-chloro-N-propylcyclohexa-1,3-diene-1-carboxamide
PubChem CID163726394
Molecular FormulaC10H13BrClNO
Molecular Weight278.58 g/mol
Exact Mass276.99
IUPAC Name3-bromo-4-chloro-N-propylcyclohexa-1,3-diene-1-carboxamide
SMILESCCCNC(=O)C1=CC(Br)=C(Cl)CC1
InChIInChI=1S/C10H13BrClNO/c1-2-5-13-10(14)7-3-4-9(12)8(11)6-7/h6H,2-5H2,1H3,(H,13,14)
InChIKeyKVYPFWILZCDEGF-UHFFFAOYSA-N
XLogP3.08
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.58
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-chloro-N-propylcyclohexa-1,3-diene-1-carboxamide?
The IUPAC name of 3-bromo-4-chloro-N-propylcyclohexa-1,3-diene-1-carboxamide (CID 163726394) is 3-bromo-4-chloro-N-propylcyclohexa-1,3-diene-1-carboxamide.
What is the SMILES notation for 3-bromo-4-chloro-N-propylcyclohexa-1,3-diene-1-carboxamide?
The canonical SMILES for 3-bromo-4-chloro-N-propylcyclohexa-1,3-diene-1-carboxamide is CCCNC(=O)C1=CC(Br)=C(Cl)CC1.
What is the InChIKey of 3-bromo-4-chloro-N-propylcyclohexa-1,3-diene-1-carboxamide?
The InChIKey is KVYPFWILZCDEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrClNO/c1-2-5-13-10(14)7-3-4-9(12)8(11)6-7/h6H,2-5H2,1H3,(H,13,14).
What are the key properties of 3-bromo-4-chloro-N-propylcyclohexa-1,3-diene-1-carboxamide?
3-bromo-4-chloro-N-propylcyclohexa-1,3-diene-1-carboxamide has a molecular weight of 278.58 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-chloro-N-propylcyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 163726394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).