[3-(cyanomethylamino)-1-naphthalen-2-yl-3-oxopropyl]carbamic acid

C16H15N3O3 — CID 91232586

IUPAC[3-(cyanomethylamino)-1-naphthalen-2-yl-3-oxopropyl]carbamic acid
SMILESN#CCNC(=O)CC(NC(=O)O)c1ccc2ccccc2c1
InChIInChI=1S/C16H15N3O3/c17-7-8-18-15(20)10-14(19-16(21)22)13-6-5-11-3-1-2-4-12(11)9-13/h1-6,9,14,19H,8,10H2,(H,18,20)(H,21,22)
InChIKeySZYUPOBPLRGTER-UHFFFAOYSA-N
MW297.31 g/mol
LogP2.18
Rot. Bonds5

About [3-(cyanomethylamino)-1-naphthalen-2-yl-3-oxopropyl]carbamic acid

[3-(cyanomethylamino)-1-naphthalen-2-yl-3-oxopropyl]carbamic acid (PubChem CID 91232586) has the molecular formula C16H15N3O3 and a molecular weight of 297.31 g/mol. Its IUPAC name is [3-(cyanomethylamino)-1-naphthalen-2-yl-3-oxopropyl]carbamic acid.

Molecular Properties

Compound Name[3-(cyanomethylamino)-1-naphthalen-2-yl-3-oxopropyl]carbamic acid
PubChem CID91232586
Molecular FormulaC16H15N3O3
Molecular Weight297.31 g/mol
Exact Mass297.11
IUPAC Name[3-(cyanomethylamino)-1-naphthalen-2-yl-3-oxopropyl]carbamic acid
SMILESN#CCNC(=O)CC(NC(=O)O)c1ccc2ccccc2c1
InChIInChI=1S/C16H15N3O3/c17-7-8-18-15(20)10-14(19-16(21)22)13-6-5-11-3-1-2-4-12(11)9-13/h1-6,9,14,19H,8,10H2,(H,18,20)(H,21,22)
InChIKeySZYUPOBPLRGTER-UHFFFAOYSA-N
XLogP2.18
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(cyanomethylamino)-1-naphthalen-2-yl-3-oxopropyl]carbamic acid?
The IUPAC name of [3-(cyanomethylamino)-1-naphthalen-2-yl-3-oxopropyl]carbamic acid (CID 91232586) is [3-(cyanomethylamino)-1-naphthalen-2-yl-3-oxopropyl]carbamic acid.
What is the SMILES notation for [3-(cyanomethylamino)-1-naphthalen-2-yl-3-oxopropyl]carbamic acid?
The canonical SMILES for [3-(cyanomethylamino)-1-naphthalen-2-yl-3-oxopropyl]carbamic acid is N#CCNC(=O)CC(NC(=O)O)c1ccc2ccccc2c1.
What is the InChIKey of [3-(cyanomethylamino)-1-naphthalen-2-yl-3-oxopropyl]carbamic acid?
The InChIKey is SZYUPOBPLRGTER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3/c17-7-8-18-15(20)10-14(19-16(21)22)13-6-5-11-3-1-2-4-12(11)9-13/h1-6,9,14,19H,8,10H2,(H,18,20)(H,21,22).
What are the key properties of [3-(cyanomethylamino)-1-naphthalen-2-yl-3-oxopropyl]carbamic acid?
[3-(cyanomethylamino)-1-naphthalen-2-yl-3-oxopropyl]carbamic acid has a molecular weight of 297.31 g/mol, XLogP of 2.18, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(cyanomethylamino)-1-naphthalen-2-yl-3-oxopropyl]carbamic acid is sourced from PubChem (CID 91232586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).