(3-aminocyclohexa-1,3-dien-1-yl)methylcarbamic acid

C8H12N2O2 — CID 89240351

IUPAC(3-aminocyclohexa-1,3-dien-1-yl)methylcarbamic acid
SMILESNC1=CCCC(CNC(=O)O)=C1
InChIInChI=1S/C8H12N2O2/c9-7-3-1-2-6(4-7)5-10-8(11)12/h3-4,10H,1-2,5,9H2,(H,11,12)
InChIKeyCUEJLMOFEJHTMJ-UHFFFAOYSA-N
MW168.20 g/mol
LogP0.82
Rot. Bonds2

About (3-aminocyclohexa-1,3-dien-1-yl)methylcarbamic acid

(3-aminocyclohexa-1,3-dien-1-yl)methylcarbamic acid (PubChem CID 89240351) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is (3-aminocyclohexa-1,3-dien-1-yl)methylcarbamic acid.

Molecular Properties

Compound Name(3-aminocyclohexa-1,3-dien-1-yl)methylcarbamic acid
PubChem CID89240351
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name(3-aminocyclohexa-1,3-dien-1-yl)methylcarbamic acid
SMILESNC1=CCCC(CNC(=O)O)=C1
InChIInChI=1S/C8H12N2O2/c9-7-3-1-2-6(4-7)5-10-8(11)12/h3-4,10H,1-2,5,9H2,(H,11,12)
InChIKeyCUEJLMOFEJHTMJ-UHFFFAOYSA-N
XLogP0.82
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3-aminocyclohexa-1,3-dien-1-yl)methylcarbamic acid?
The IUPAC name of (3-aminocyclohexa-1,3-dien-1-yl)methylcarbamic acid (CID 89240351) is (3-aminocyclohexa-1,3-dien-1-yl)methylcarbamic acid.
What is the SMILES notation for (3-aminocyclohexa-1,3-dien-1-yl)methylcarbamic acid?
The canonical SMILES for (3-aminocyclohexa-1,3-dien-1-yl)methylcarbamic acid is NC1=CCCC(CNC(=O)O)=C1.
What is the InChIKey of (3-aminocyclohexa-1,3-dien-1-yl)methylcarbamic acid?
The InChIKey is CUEJLMOFEJHTMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c9-7-3-1-2-6(4-7)5-10-8(11)12/h3-4,10H,1-2,5,9H2,(H,11,12).
What are the key properties of (3-aminocyclohexa-1,3-dien-1-yl)methylcarbamic acid?
(3-aminocyclohexa-1,3-dien-1-yl)methylcarbamic acid has a molecular weight of 168.20 g/mol, XLogP of 0.82, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminocyclohexa-1,3-dien-1-yl)methylcarbamic acid is sourced from PubChem (CID 89240351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).