N-tert-butyl-6-chloro-2-oxochromene-3-carboxamide

C14H14ClNO3 — CID 100794977

IUPACN-tert-butyl-6-chloro-2-oxochromene-3-carboxamide
SMILESCC(C)(C)NC(=O)c1cc2cc(Cl)ccc2oc1=O
InChIInChI=1S/C14H14ClNO3/c1-14(2,3)16-12(17)10-7-8-6-9(15)4-5-11(8)19-13(10)18/h4-7H,1-3H3,(H,16,17)
InChIKeyGFZGHVIQIADNMP-UHFFFAOYSA-N
MW279.72 g/mol
LogP2.97
Rot. Bonds1

About N-tert-butyl-6-chloro-2-oxochromene-3-carboxamide

N-tert-butyl-6-chloro-2-oxochromene-3-carboxamide (PubChem CID 100794977) has the molecular formula C14H14ClNO3 and a molecular weight of 279.72 g/mol. Its IUPAC name is N-tert-butyl-6-chloro-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-6-chloro-2-oxochromene-3-carboxamide
PubChem CID100794977
Molecular FormulaC14H14ClNO3
Molecular Weight279.72 g/mol
Exact Mass279.07
IUPAC NameN-tert-butyl-6-chloro-2-oxochromene-3-carboxamide
SMILESCC(C)(C)NC(=O)c1cc2cc(Cl)ccc2oc1=O
InChIInChI=1S/C14H14ClNO3/c1-14(2,3)16-12(17)10-7-8-6-9(15)4-5-11(8)19-13(10)18/h4-7H,1-3H3,(H,16,17)
InChIKeyGFZGHVIQIADNMP-UHFFFAOYSA-N
XLogP2.97
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.72
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-isobutyl-2-oxo-2H-chromene-3-carboxamide
CID 823440
N-[2-(3-chlorophenyl)ethyl]-2-oxo-2H-chromene-3-carboxamide
CID 694726
6-chloro-2-oxo-2H-chromene-3-carbothioamide
CID 783517
6-Chloro-3-(morpholine-4-carbonyl)chromen-2-one
CID 976955
6-Chloro-2H-chromene-3-carboxamide
CID 55156
N-isopropyl-2-oxo-2H-chromene-3-carboxamide
CID 682187
8-allyl-N-(tert-butyl)-2-oxo-2H-chromene-3-carboxamide
CID 1257466
3-(1-azocanylcarbonyl)-6-chloro-2H-chromen-2-one
CID 6470846
6-Chloro-2-methyliminochromene-3-carboxamide
CID 658552
N-tert-butyl-2-oxo-2H-chromene-3-carboxamide
CID 2798381
6-chloro-2-oxo-2H-chromene-3-carboxamide
CID 780553
Coumarin, 6-chloro-4-hydroxy-3-(octylcarbamoyl)-
CID 54688616

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-6-chloro-2-oxochromene-3-carboxamide?
The IUPAC name of N-tert-butyl-6-chloro-2-oxochromene-3-carboxamide (CID 100794977) is N-tert-butyl-6-chloro-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-tert-butyl-6-chloro-2-oxochromene-3-carboxamide?
The canonical SMILES for N-tert-butyl-6-chloro-2-oxochromene-3-carboxamide is CC(C)(C)NC(=O)c1cc2cc(Cl)ccc2oc1=O.
What is the InChIKey of N-tert-butyl-6-chloro-2-oxochromene-3-carboxamide?
The InChIKey is GFZGHVIQIADNMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO3/c1-14(2,3)16-12(17)10-7-8-6-9(15)4-5-11(8)19-13(10)18/h4-7H,1-3H3,(H,16,17).
What are the key properties of N-tert-butyl-6-chloro-2-oxochromene-3-carboxamide?
N-tert-butyl-6-chloro-2-oxochromene-3-carboxamide has a molecular weight of 279.72 g/mol, XLogP of 2.97, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-6-chloro-2-oxochromene-3-carboxamide is sourced from PubChem (CID 100794977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).