[[amino(2,1,3-benzoxadiazol-5-yl)methylidene]amino] N-(3-chlorophenyl)carbamate

C14H10ClN5O3 — CID 2821570

IUPAC[[amino(2,1,3-benzoxadiazol-5-yl)methylidene]amino] N-(3-chlorophenyl)carbamate
SMILESNC(=NOC(=O)Nc1cccc(Cl)c1)c1ccc2nonc2c1
InChIInChI=1S/C14H10ClN5O3/c15-9-2-1-3-10(7-9)17-14(21)22-20-13(16)8-4-5-11-12(6-8)19-23-18-11/h1-7H,(H2,16,20)(H,17,21)
InChIKeyKTHQAEABMNJULY-UHFFFAOYSA-N
MW331.72 g/mol
LogP2.75
Rot. Bonds3

About [[amino(2,1,3-benzoxadiazol-5-yl)methylidene]amino] N-(3-chlorophenyl)carbamate

[[amino(2,1,3-benzoxadiazol-5-yl)methylidene]amino] N-(3-chlorophenyl)carbamate (PubChem CID 2821570) has the molecular formula C14H10ClN5O3 and a molecular weight of 331.72 g/mol. Its IUPAC name is [[amino(2,1,3-benzoxadiazol-5-yl)methylidene]amino] N-(3-chlorophenyl)carbamate.

Molecular Properties

Compound Name[[amino(2,1,3-benzoxadiazol-5-yl)methylidene]amino] N-(3-chlorophenyl)carbamate
PubChem CID2821570
Molecular FormulaC14H10ClN5O3
Molecular Weight331.72 g/mol
Exact Mass331.05
IUPAC Name[[amino(2,1,3-benzoxadiazol-5-yl)methylidene]amino] N-(3-chlorophenyl)carbamate
SMILESNC(=NOC(=O)Nc1cccc(Cl)c1)c1ccc2nonc2c1
InChIInChI=1S/C14H10ClN5O3/c15-9-2-1-3-10(7-9)17-14(21)22-20-13(16)8-4-5-11-12(6-8)19-23-18-11/h1-7H,(H2,16,20)(H,17,21)
InChIKeyKTHQAEABMNJULY-UHFFFAOYSA-N
XLogP2.75
TPSA115.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.72
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(benzhydrylideneamino) N-(3-chlorophenyl)carbamate
CID 3836525
[(E)-[phenyl(pyridin-2-yl)methylidene]amino] N-(3-chlorophenyl)carbamate
CID 5340619
[[amino-(3-methylphenyl)methylidene]amino] N-phenylcarbamate
CID 71329912
[(E)-[1-(4-methoxyphenyl)-1-oxopropan-2-ylidene]amino] N-(3-chlorophenyl)carbamate
CID 6949721
methyl N-(3-chlorophenyl)carbamate
CID 16529
1-(2,1,3-benzoxadiazol-5-yl)-3-(3,5-dichlorophenyl)urea
CID 167797088
ethyl N-[3-[(3-chlorophenyl)carbamoyloxyimino]-2-methylbutan-2-yl]-N-methylcarbamate
CID 5114176
2-[(E)-[amino-(3-chlorophenyl)methylidene]amino]oxy-N-(3-fluorophenyl)acetamide
CID 51228433
3-N-(3-chlorophenyl)benzene-1,3-dicarboxamide
CID 35554073
[(2,4-dichloro-1,3-thiazol-5-yl)methylideneamino] N-(3-chlorophenyl)carbamate
CID 2778820
[(E)-2,3-dihydroinden-1-ylideneamino] N-(3-chlorophenyl)carbamate
CID 5404037
N-(3-chlorophenyl)-2-[4-(N'-hydroxycarbamimidoyl)phenyl]acetamide
CID 77001317

Frequently Asked Questions

What is the IUPAC name of [[amino(2,1,3-benzoxadiazol-5-yl)methylidene]amino] N-(3-chlorophenyl)carbamate?
The IUPAC name of [[amino(2,1,3-benzoxadiazol-5-yl)methylidene]amino] N-(3-chlorophenyl)carbamate (CID 2821570) is [[amino(2,1,3-benzoxadiazol-5-yl)methylidene]amino] N-(3-chlorophenyl)carbamate.
What is the SMILES notation for [[amino(2,1,3-benzoxadiazol-5-yl)methylidene]amino] N-(3-chlorophenyl)carbamate?
The canonical SMILES for [[amino(2,1,3-benzoxadiazol-5-yl)methylidene]amino] N-(3-chlorophenyl)carbamate is NC(=NOC(=O)Nc1cccc(Cl)c1)c1ccc2nonc2c1.
What is the InChIKey of [[amino(2,1,3-benzoxadiazol-5-yl)methylidene]amino] N-(3-chlorophenyl)carbamate?
The InChIKey is KTHQAEABMNJULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN5O3/c15-9-2-1-3-10(7-9)17-14(21)22-20-13(16)8-4-5-11-12(6-8)19-23-18-11/h1-7H,(H2,16,20)(H,17,21).
What are the key properties of [[amino(2,1,3-benzoxadiazol-5-yl)methylidene]amino] N-(3-chlorophenyl)carbamate?
[[amino(2,1,3-benzoxadiazol-5-yl)methylidene]amino] N-(3-chlorophenyl)carbamate has a molecular weight of 331.72 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino(2,1,3-benzoxadiazol-5-yl)methylidene]amino] N-(3-chlorophenyl)carbamate is sourced from PubChem (CID 2821570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).