[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]carbamic acid;hydrochloride

C13H18ClN3O5 — CID 135315605

IUPAC[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]carbamic acid;hydrochloride
SMILESCl.O=C(O)NNC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C13H17N3O5.ClH/c17-10-5-6-11(18)16(10)7-8-1-3-9(4-2-8)12(19)14-15-13(20)21;/h5-6,8-9,15H,1-4,7H2,(H,14,19)(H,20,21);1H
InChIKeySDMLHKIJEBAIGT-UHFFFAOYSA-N
MW331.76 g/mol
LogP0.44
Rot. Bonds3

About [[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]carbamic acid;hydrochloride

[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]carbamic acid;hydrochloride (PubChem CID 135315605) has the molecular formula C13H18ClN3O5 and a molecular weight of 331.76 g/mol. Its IUPAC name is [[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]carbamic acid;hydrochloride.

Molecular Properties

Compound Name[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]carbamic acid;hydrochloride
PubChem CID135315605
Molecular FormulaC13H18ClN3O5
Molecular Weight331.76 g/mol
Exact Mass331.09
IUPAC Name[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]carbamic acid;hydrochloride
SMILESCl.O=C(O)NNC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C13H17N3O5.ClH/c17-10-5-6-11(18)16(10)7-8-1-3-9(4-2-8)12(19)14-15-13(20)21;/h5-6,8-9,15H,1-4,7H2,(H,14,19)(H,20,21);1H
InChIKeySDMLHKIJEBAIGT-UHFFFAOYSA-N
XLogP0.44
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.76
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]carbamic acid;hydrochloride?
The IUPAC name of [[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]carbamic acid;hydrochloride (CID 135315605) is [[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]carbamic acid;hydrochloride.
What is the SMILES notation for [[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]carbamic acid;hydrochloride?
The canonical SMILES for [[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]carbamic acid;hydrochloride is Cl.O=C(O)NNC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1.
What is the InChIKey of [[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]carbamic acid;hydrochloride?
The InChIKey is SDMLHKIJEBAIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5.ClH/c17-10-5-6-11(18)16(10)7-8-1-3-9(4-2-8)12(19)14-15-13(20)21;/h5-6,8-9,15H,1-4,7H2,(H,14,19)(H,20,21);1H.
What are the key properties of [[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]carbamic acid;hydrochloride?
[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]carbamic acid;hydrochloride has a molecular weight of 331.76 g/mol, XLogP of 0.44, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]carbamic acid;hydrochloride is sourced from PubChem (CID 135315605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).