CID 22135188

C10H13BN2O2 — CID 22135188

IUPAC—
SMILES[B]c1cccnc1NC(=O)OCCCC
InChIInChI=1S/C10H13BN2O2/c1-2-3-7-15-10(14)13-9-8(11)5-4-6-12-9/h4-6H,2-3,7H2,1H3,(H,12,13,14)
InChIKeyDOJWWXXGRNCGOC-UHFFFAOYSA-N
MW204.04 g/mol
LogP1.22
Rot. Bonds4

About CID 22135188

CID 22135188 (PubChem CID 22135188) has the molecular formula C10H13BN2O2 and a molecular weight of 204.04 g/mol.

Molecular Properties

Compound NameCID 22135188
PubChem CID22135188
Molecular FormulaC10H13BN2O2
Molecular Weight204.04 g/mol
Exact Mass204.11
IUPAC Name—
SMILES[B]c1cccnc1NC(=O)OCCCC
InChIInChI=1S/C10H13BN2O2/c1-2-3-7-15-10(14)13-9-8(11)5-4-6-12-9/h4-6H,2-3,7H2,1H3,(H,12,13,14)
InChIKeyDOJWWXXGRNCGOC-UHFFFAOYSA-N
XLogP1.22
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.04
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl N-[3-(trifluoromethyl)pyrazin-2-yl]carbamate
CID 138494618
butyl N-(2-methyl-1,8-naphthyridin-3-yl)carbamate
CID 11311488
4-[(4-butoxyphenyl)carbamoyloxy]butyl N-(4-butoxyphenyl)carbamate
CID 122381911
butyl N-(2,6-diethylphenyl)carbamate
CID 19174090
butyl N-[2-hydroxy-2-(pyrimidin-2-ylmethoxy)ethyl]carbamate
CID 70125416
butyl N-[4-[4-(butoxycarbonylamino)phenyl]phenyl]carbamate
CID 70896336
butyl N-(6-chloro-3-formyl-2-pyridinyl)carbamate
CID 178077855
dodecyl N-[4-(dodecoxycarbonylamino)phenyl]carbamate
CID 102360236
butyl N-(2-chloro-4-formyl-3-pyridinyl)carbamate
CID 172552242
butyl N-anilinocarbamate
CID 57279128
dodecyl N-phenylcarbamate
CID 521818
methyl 2-[2-(butoxycarbonylamino)phenyl]-2-oxoacetate
CID 70472077

Frequently Asked Questions

What is the IUPAC name of CID 22135188?
The IUPAC name of CID 22135188 (CID 22135188) is not available.
What is the SMILES notation for CID 22135188?
The canonical SMILES for CID 22135188 is [B]c1cccnc1NC(=O)OCCCC.
What is the InChIKey of CID 22135188?
The InChIKey is DOJWWXXGRNCGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BN2O2/c1-2-3-7-15-10(14)13-9-8(11)5-4-6-12-9/h4-6H,2-3,7H2,1H3,(H,12,13,14).
What are the key properties of CID 22135188?
CID 22135188 has a molecular weight of 204.04 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 22135188 is sourced from PubChem (CID 22135188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).