1-chloro-4-isocyanatobenzene;N-(4-chlorophenyl)morpholine-4-carboxamide;morpholine

C22H26Cl2N4O4 — CID 157402715

IUPAC1-chloro-4-isocyanatobenzene;N-(4-chlorophenyl)morpholine-4-carboxamide;morpholine
SMILESC1COCCN1.O=C(Nc1ccc(Cl)cc1)N1CCOCC1.O=C=Nc1ccc(Cl)cc1
InChIInChI=1S/C11H13ClN2O2.C7H4ClNO.C4H9NO/c12-9-1-3-10(4-2-9)13-11(15)14-5-7-16-8-6-14;8-6-1-3-7(4-2-6)9-5-10;1-3-6-4-2-5-1/h1-4H,5-8H2,(H,13,15);1-4H;5H,1-4H2
InChIKeyBNIXUQCNTACMLC-UHFFFAOYSA-N
MW481.38 g/mol
LogP4.12
Rot. Bonds2

About 1-chloro-4-isocyanatobenzene;N-(4-chlorophenyl)morpholine-4-carboxamide;morpholine

1-chloro-4-isocyanatobenzene;N-(4-chlorophenyl)morpholine-4-carboxamide;morpholine (PubChem CID 157402715) has the molecular formula C22H26Cl2N4O4 and a molecular weight of 481.38 g/mol. Its IUPAC name is 1-chloro-4-isocyanatobenzene;N-(4-chlorophenyl)morpholine-4-carboxamide;morpholine.

Molecular Properties

Compound Name1-chloro-4-isocyanatobenzene;N-(4-chlorophenyl)morpholine-4-carboxamide;morpholine
PubChem CID157402715
Molecular FormulaC22H26Cl2N4O4
Molecular Weight481.38 g/mol
Exact Mass480.13
IUPAC Name1-chloro-4-isocyanatobenzene;N-(4-chlorophenyl)morpholine-4-carboxamide;morpholine
SMILESC1COCCN1.O=C(Nc1ccc(Cl)cc1)N1CCOCC1.O=C=Nc1ccc(Cl)cc1
InChIInChI=1S/C11H13ClN2O2.C7H4ClNO.C4H9NO/c12-9-1-3-10(4-2-9)13-11(15)14-5-7-16-8-6-14;8-6-1-3-7(4-2-6)9-5-10;1-3-6-4-2-5-1/h1-4H,5-8H2,(H,13,15);1-4H;5H,1-4H2
InChIKeyBNIXUQCNTACMLC-UHFFFAOYSA-N
XLogP4.12
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.38
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

N-(4-chlorophenyl)-1,3-oxazolidine-3-carboxamide
CID 110749558
N-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)morpholine-4-carboxamide
CID 69182135
N-(4-cyanophenyl)morpholine-4-carboxamide
CID 4984315
N-(4-chlorophenyl)-3-piperazin-1-ylazetidine-1-carboxamide
CID 66196929
N-(4-chloro-3-fluorophenyl)morpholine-4-carboxamide
CID 47223545
1-chloro-3-isocyanatobenzene;N-(3-chlorophenyl)-4-ethylpiperazine-1-carboxamide;1-ethylpiperazine
CID 161431081
N-(4-pyrrolidin-3-ylphenyl)morpholine-4-carboxamide;hydrochloride
CID 67239714
N-[4-(methylcarbamoyl)phenyl]morpholine-4-carboxamide
CID 47033018
N-[3-(morpholine-4-carbonylamino)phenyl]morpholine-4-carboxamide
CID 171576986
N-(4-chlorophenyl)-2-oxo-2-piperazin-1-ylacetamide
CID 28507441
N-(4-chlorophenyl)-4-cyanopiperidine-1-carboxamide
CID 60969957
1-(4-chlorophenyl)-3-[(2S)-3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl]urea
CID 110348760

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-isocyanatobenzene;N-(4-chlorophenyl)morpholine-4-carboxamide;morpholine?
The IUPAC name of 1-chloro-4-isocyanatobenzene;N-(4-chlorophenyl)morpholine-4-carboxamide;morpholine (CID 157402715) is 1-chloro-4-isocyanatobenzene;N-(4-chlorophenyl)morpholine-4-carboxamide;morpholine.
What is the SMILES notation for 1-chloro-4-isocyanatobenzene;N-(4-chlorophenyl)morpholine-4-carboxamide;morpholine?
The canonical SMILES for 1-chloro-4-isocyanatobenzene;N-(4-chlorophenyl)morpholine-4-carboxamide;morpholine is C1COCCN1.O=C(Nc1ccc(Cl)cc1)N1CCOCC1.O=C=Nc1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-isocyanatobenzene;N-(4-chlorophenyl)morpholine-4-carboxamide;morpholine?
The InChIKey is BNIXUQCNTACMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O2.C7H4ClNO.C4H9NO/c12-9-1-3-10(4-2-9)13-11(15)14-5-7-16-8-6-14;8-6-1-3-7(4-2-6)9-5-10;1-3-6-4-2-5-1/h1-4H,5-8H2,(H,13,15);1-4H;5H,1-4H2.
What are the key properties of 1-chloro-4-isocyanatobenzene;N-(4-chlorophenyl)morpholine-4-carboxamide;morpholine?
1-chloro-4-isocyanatobenzene;N-(4-chlorophenyl)morpholine-4-carboxamide;morpholine has a molecular weight of 481.38 g/mol, XLogP of 4.12, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-isocyanatobenzene;N-(4-chlorophenyl)morpholine-4-carboxamide;morpholine is sourced from PubChem (CID 157402715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).