propan-2-yl N-[4-[[(Z)-N'-nitrocarbamimidoyl]amino]phenyl]carbamate

C11H15N5O4 — CID 136827823

IUPACpropan-2-yl N-[4-[[(Z)-N'-nitrocarbamimidoyl]amino]phenyl]carbamate
SMILESCC(C)OC(=O)Nc1ccc(N/C(N)=N\[N+](=O)[O-])cc1
InChIInChI=1S/C11H15N5O4/c1-7(2)20-11(17)14-9-5-3-8(4-6-9)13-10(12)15-16(18)19/h3-7H,1-2H3,(H,14,17)(H3,12,13,15)
InChIKeySZQBKKAWXZMEOV-UHFFFAOYSA-N
MW281.27 g/mol
LogP1.56
Rot. Bonds4

About propan-2-yl N-[4-[[(Z)-N'-nitrocarbamimidoyl]amino]phenyl]carbamate

propan-2-yl N-[4-[[(Z)-N'-nitrocarbamimidoyl]amino]phenyl]carbamate (PubChem CID 136827823) has the molecular formula C11H15N5O4 and a molecular weight of 281.27 g/mol. Its IUPAC name is propan-2-yl N-[4-[[(Z)-N'-nitrocarbamimidoyl]amino]phenyl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[4-[[(Z)-N'-nitrocarbamimidoyl]amino]phenyl]carbamate
PubChem CID136827823
Molecular FormulaC11H15N5O4
Molecular Weight281.27 g/mol
Exact Mass281.11
IUPAC Namepropan-2-yl N-[4-[[(Z)-N'-nitrocarbamimidoyl]amino]phenyl]carbamate
SMILESCC(C)OC(=O)Nc1ccc(N/C(N)=N\[N+](=O)[O-])cc1
InChIInChI=1S/C11H15N5O4/c1-7(2)20-11(17)14-9-5-3-8(4-6-9)13-10(12)15-16(18)19/h3-7H,1-2H3,(H,14,17)(H3,12,13,15)
InChIKeySZQBKKAWXZMEOV-UHFFFAOYSA-N
XLogP1.56
TPSA131.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[4-[[(Z)-N'-nitrocarbamimidoyl]amino]phenyl]carbamate?
The IUPAC name of propan-2-yl N-[4-[[(Z)-N'-nitrocarbamimidoyl]amino]phenyl]carbamate (CID 136827823) is propan-2-yl N-[4-[[(Z)-N'-nitrocarbamimidoyl]amino]phenyl]carbamate.
What is the SMILES notation for propan-2-yl N-[4-[[(Z)-N'-nitrocarbamimidoyl]amino]phenyl]carbamate?
The canonical SMILES for propan-2-yl N-[4-[[(Z)-N'-nitrocarbamimidoyl]amino]phenyl]carbamate is CC(C)OC(=O)Nc1ccc(N/C(N)=N\[N+](=O)[O-])cc1.
What is the InChIKey of propan-2-yl N-[4-[[(Z)-N'-nitrocarbamimidoyl]amino]phenyl]carbamate?
The InChIKey is SZQBKKAWXZMEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O4/c1-7(2)20-11(17)14-9-5-3-8(4-6-9)13-10(12)15-16(18)19/h3-7H,1-2H3,(H,14,17)(H3,12,13,15).
What are the key properties of propan-2-yl N-[4-[[(Z)-N'-nitrocarbamimidoyl]amino]phenyl]carbamate?
propan-2-yl N-[4-[[(Z)-N'-nitrocarbamimidoyl]amino]phenyl]carbamate has a molecular weight of 281.27 g/mol, XLogP of 1.56, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[4-[[(Z)-N'-nitrocarbamimidoyl]amino]phenyl]carbamate is sourced from PubChem (CID 136827823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).