(hept-6-enylamino)carbamic acid

C8H16N2O2 — CID 90997429

IUPAC(hept-6-enylamino)carbamic acid
SMILESC=CCCCCCNNC(=O)O
InChIInChI=1S/C8H16N2O2/c1-2-3-4-5-6-7-9-10-8(11)12/h2,9-10H,1,3-7H2,(H,11,12)
InChIKeyBORWNWISMMERMT-UHFFFAOYSA-N
MW172.23 g/mol
LogP1.50
Rot. Bonds7

About (hept-6-enylamino)carbamic acid

(hept-6-enylamino)carbamic acid (PubChem CID 90997429) has the molecular formula C8H16N2O2 and a molecular weight of 172.23 g/mol. Its IUPAC name is (hept-6-enylamino)carbamic acid.

Molecular Properties

Compound Name(hept-6-enylamino)carbamic acid
PubChem CID90997429
Molecular FormulaC8H16N2O2
Molecular Weight172.23 g/mol
Exact Mass172.12
IUPAC Name(hept-6-enylamino)carbamic acid
SMILESC=CCCCCCNNC(=O)O
InChIInChI=1S/C8H16N2O2/c1-2-3-4-5-6-7-9-10-8(11)12/h2,9-10H,1,3-7H2,(H,11,12)
InChIKeyBORWNWISMMERMT-UHFFFAOYSA-N
XLogP1.50
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(tetradec-13-enylamino)carbamic acid
CID 145289573
tritriacont-32-enoic acid
CID 54063641
octadec-17-enoic acid
CID 5312444
nonadec-18-enoic acid
CID 543857
hept-6-enoic acid;undec-10-enoic acid
CID 87675195
acetic acid;octadec-1-ene;zinc
CID 175392389
heptacosa-1,26-diene
CID 58905535
heptadeca-1,16-diene
CID 6429392
2-(hept-6-enylamino)-3-methylbutanoic acid
CID 74955502
non-8-en-2-ylcarbamic acid
CID 175945835
3-(hept-6-enylamino)propanamide
CID 107006585
3-oxoundec-10-enoic acid
CID 126707830

Frequently Asked Questions

What is the IUPAC name of (hept-6-enylamino)carbamic acid?
The IUPAC name of (hept-6-enylamino)carbamic acid (CID 90997429) is (hept-6-enylamino)carbamic acid.
What is the SMILES notation for (hept-6-enylamino)carbamic acid?
The canonical SMILES for (hept-6-enylamino)carbamic acid is C=CCCCCCNNC(=O)O.
What is the InChIKey of (hept-6-enylamino)carbamic acid?
The InChIKey is BORWNWISMMERMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O2/c1-2-3-4-5-6-7-9-10-8(11)12/h2,9-10H,1,3-7H2,(H,11,12).
What are the key properties of (hept-6-enylamino)carbamic acid?
(hept-6-enylamino)carbamic acid has a molecular weight of 172.23 g/mol, XLogP of 1.50, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (hept-6-enylamino)carbamic acid is sourced from PubChem (CID 90997429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).