[[(4-nitrophenoxy)-phenoxyphosphoryl]amino] cyclopropanecarboxylate

C16H15N2O7P — CID 175315225

IUPAC[[(4-nitrophenoxy)-phenoxyphosphoryl]amino] cyclopropanecarboxylate
SMILESO=C(ONP(=O)(Oc1ccccc1)Oc1ccc([N+](=O)[O-])cc1)C1CC1
InChIInChI=1S/C16H15N2O7P/c19-16(12-6-7-12)23-17-26(22,24-14-4-2-1-3-5-14)25-15-10-8-13(9-11-15)18(20)21/h1-5,8-12H,6-7H2,(H,17,22)
InChIKeyOTTQJMJUPNMSKV-UHFFFAOYSA-N
MW378.28 g/mol
LogP3.62
Rot. Bonds8

About [[(4-nitrophenoxy)-phenoxyphosphoryl]amino] cyclopropanecarboxylate

[[(4-nitrophenoxy)-phenoxyphosphoryl]amino] cyclopropanecarboxylate (PubChem CID 175315225) has the molecular formula C16H15N2O7P and a molecular weight of 378.28 g/mol. Its IUPAC name is [[(4-nitrophenoxy)-phenoxyphosphoryl]amino] cyclopropanecarboxylate.

Molecular Properties

Compound Name[[(4-nitrophenoxy)-phenoxyphosphoryl]amino] cyclopropanecarboxylate
PubChem CID175315225
Molecular FormulaC16H15N2O7P
Molecular Weight378.28 g/mol
Exact Mass378.06
IUPAC Name[[(4-nitrophenoxy)-phenoxyphosphoryl]amino] cyclopropanecarboxylate
SMILESO=C(ONP(=O)(Oc1ccccc1)Oc1ccc([N+](=O)[O-])cc1)C1CC1
InChIInChI=1S/C16H15N2O7P/c19-16(12-6-7-12)23-17-26(22,24-14-4-2-1-3-5-14)25-15-10-8-13(9-11-15)18(20)21/h1-5,8-12H,6-7H2,(H,17,22)
InChIKeyOTTQJMJUPNMSKV-UHFFFAOYSA-N
XLogP3.62
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.28
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-cyclohexyl-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]acetic acid
CID 166063088
azane;(4-nitrophenyl) phenyl hydrogen phosphate
CID 154734089
2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoic acid
CID 166731814
2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoic acid
CID 121344289
cyclohexyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 156835329
ethyl 2-cyclohexyl-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]acetate
CID 175315244
azanium (4-nitrophenyl) phenyl phosphate
CID 132649079
(2,2-dimethyloxan-4-yl) 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 156835309
[4-(trifluoromethyl)cyclohexyl] (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 156835301
[(3R)-1-methylpyrrolidin-3-yl] (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 156835605
(1-methylpyrrolidin-3-yl) (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 166063117
propyl 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 175306102

Frequently Asked Questions

What is the IUPAC name of [[(4-nitrophenoxy)-phenoxyphosphoryl]amino] cyclopropanecarboxylate?
The IUPAC name of [[(4-nitrophenoxy)-phenoxyphosphoryl]amino] cyclopropanecarboxylate (CID 175315225) is [[(4-nitrophenoxy)-phenoxyphosphoryl]amino] cyclopropanecarboxylate.
What is the SMILES notation for [[(4-nitrophenoxy)-phenoxyphosphoryl]amino] cyclopropanecarboxylate?
The canonical SMILES for [[(4-nitrophenoxy)-phenoxyphosphoryl]amino] cyclopropanecarboxylate is O=C(ONP(=O)(Oc1ccccc1)Oc1ccc([N+](=O)[O-])cc1)C1CC1.
What is the InChIKey of [[(4-nitrophenoxy)-phenoxyphosphoryl]amino] cyclopropanecarboxylate?
The InChIKey is OTTQJMJUPNMSKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N2O7P/c19-16(12-6-7-12)23-17-26(22,24-14-4-2-1-3-5-14)25-15-10-8-13(9-11-15)18(20)21/h1-5,8-12H,6-7H2,(H,17,22).
What are the key properties of [[(4-nitrophenoxy)-phenoxyphosphoryl]amino] cyclopropanecarboxylate?
[[(4-nitrophenoxy)-phenoxyphosphoryl]amino] cyclopropanecarboxylate has a molecular weight of 378.28 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[(4-nitrophenoxy)-phenoxyphosphoryl]amino] cyclopropanecarboxylate is sourced from PubChem (CID 175315225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).