N-[(4S,5S)-5-(iminoazaniumylideneamino)-2-methyloxan-4-yl]carbamate

C7H12N4O3 — CID 118036431

IUPACN-[(4S,5S)-5-(iminoazaniumylideneamino)-2-methyloxan-4-yl]carbamate
SMILESCC1C[C@H](NC(=O)[O-])[C@H](N=[N+]=N)CO1
InChIInChI=1S/C7H12N4O3/c1-4-2-5(9-7(12)13)6(3-14-4)10-11-8/h4-6,8-9H,2-3H2,1H3/t4?,5-,6+/m0/s1
InChIKeyDOHFLFRTWAVJMB-DUAGOPDLSA-N
MW200.20 g/mol
LogP-0.98
Rot. Bonds2

About N-[(4S,5S)-5-(iminoazaniumylideneamino)-2-methyloxan-4-yl]carbamate

N-[(4S,5S)-5-(iminoazaniumylideneamino)-2-methyloxan-4-yl]carbamate (PubChem CID 118036431) has the molecular formula C7H12N4O3 and a molecular weight of 200.20 g/mol. Its IUPAC name is N-[(4S,5S)-5-(iminoazaniumylideneamino)-2-methyloxan-4-yl]carbamate.

Molecular Properties

Compound NameN-[(4S,5S)-5-(iminoazaniumylideneamino)-2-methyloxan-4-yl]carbamate
PubChem CID118036431
Molecular FormulaC7H12N4O3
Molecular Weight200.20 g/mol
Exact Mass200.09
IUPAC NameN-[(4S,5S)-5-(iminoazaniumylideneamino)-2-methyloxan-4-yl]carbamate
SMILESCC1C[C@H](NC(=O)[O-])[C@H](N=[N+]=N)CO1
InChIInChI=1S/C7H12N4O3/c1-4-2-5(9-7(12)13)6(3-14-4)10-11-8/h4-6,8-9H,2-3H2,1H3/t4?,5-,6+/m0/s1
InChIKeyDOHFLFRTWAVJMB-DUAGOPDLSA-N
XLogP-0.98
TPSA111.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.20
LogP ≤ 5-0.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4S,5S)-5-(iminoazaniumylideneamino)-2-methyloxan-4-yl]carbamate?
The IUPAC name of N-[(4S,5S)-5-(iminoazaniumylideneamino)-2-methyloxan-4-yl]carbamate (CID 118036431) is N-[(4S,5S)-5-(iminoazaniumylideneamino)-2-methyloxan-4-yl]carbamate.
What is the SMILES notation for N-[(4S,5S)-5-(iminoazaniumylideneamino)-2-methyloxan-4-yl]carbamate?
The canonical SMILES for N-[(4S,5S)-5-(iminoazaniumylideneamino)-2-methyloxan-4-yl]carbamate is CC1C[C@H](NC(=O)[O-])[C@H](N=[N+]=N)CO1.
What is the InChIKey of N-[(4S,5S)-5-(iminoazaniumylideneamino)-2-methyloxan-4-yl]carbamate?
The InChIKey is DOHFLFRTWAVJMB-DUAGOPDLSA-N. The full InChI is InChI=1S/C7H12N4O3/c1-4-2-5(9-7(12)13)6(3-14-4)10-11-8/h4-6,8-9H,2-3H2,1H3/t4?,5-,6+/m0/s1.
What are the key properties of N-[(4S,5S)-5-(iminoazaniumylideneamino)-2-methyloxan-4-yl]carbamate?
N-[(4S,5S)-5-(iminoazaniumylideneamino)-2-methyloxan-4-yl]carbamate has a molecular weight of 200.20 g/mol, XLogP of -0.98, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,5S)-5-(iminoazaniumylideneamino)-2-methyloxan-4-yl]carbamate is sourced from PubChem (CID 118036431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).