4-nitro-2-[(9H-xanthene-9-carbonylamino)methyl]phenolate

C21H15N2O5- — CID 8699879

IUPAC4-nitro-2-[(9H-xanthene-9-carbonylamino)methyl]phenolate
SMILESO=C(NCc1cc([N+](=O)[O-])ccc1[O-])C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C21H16N2O5/c24-17-10-9-14(23(26)27)11-13(17)12-22-21(25)20-15-5-1-3-7-18(15)28-19-8-4-2-6-16(19)20/h1-11,20,24H,12H2,(H,22,25)/p-1
InChIKeyRVFXBDPPEXEIMR-UHFFFAOYSA-M
MW375.36 g/mol
LogP3.22
Rot. Bonds4

About 4-nitro-2-[(9H-xanthene-9-carbonylamino)methyl]phenolate

4-nitro-2-[(9H-xanthene-9-carbonylamino)methyl]phenolate (PubChem CID 8699879) has the molecular formula C21H15N2O5- and a molecular weight of 375.36 g/mol. Its IUPAC name is 4-nitro-2-[(9H-xanthene-9-carbonylamino)methyl]phenolate.

Molecular Properties

Compound Name4-nitro-2-[(9H-xanthene-9-carbonylamino)methyl]phenolate
PubChem CID8699879
Molecular FormulaC21H15N2O5-
Molecular Weight375.36 g/mol
Exact Mass375.10
IUPAC Name4-nitro-2-[(9H-xanthene-9-carbonylamino)methyl]phenolate
SMILESO=C(NCc1cc([N+](=O)[O-])ccc1[O-])C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C21H16N2O5/c24-17-10-9-14(23(26)27)11-13(17)12-22-21(25)20-15-5-1-3-7-18(15)28-19-8-4-2-6-16(19)20/h1-11,20,24H,12H2,(H,22,25)/p-1
InChIKeyRVFXBDPPEXEIMR-UHFFFAOYSA-M
XLogP3.22
TPSA104.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.36
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-[(9H-xanthene-9-carbonylamino)methyl]phenolate?
The IUPAC name of 4-nitro-2-[(9H-xanthene-9-carbonylamino)methyl]phenolate (CID 8699879) is 4-nitro-2-[(9H-xanthene-9-carbonylamino)methyl]phenolate.
What is the SMILES notation for 4-nitro-2-[(9H-xanthene-9-carbonylamino)methyl]phenolate?
The canonical SMILES for 4-nitro-2-[(9H-xanthene-9-carbonylamino)methyl]phenolate is O=C(NCc1cc([N+](=O)[O-])ccc1[O-])C1c2ccccc2Oc2ccccc21.
What is the InChIKey of 4-nitro-2-[(9H-xanthene-9-carbonylamino)methyl]phenolate?
The InChIKey is RVFXBDPPEXEIMR-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H16N2O5/c24-17-10-9-14(23(26)27)11-13(17)12-22-21(25)20-15-5-1-3-7-18(15)28-19-8-4-2-6-16(19)20/h1-11,20,24H,12H2,(H,22,25)/p-1.
What are the key properties of 4-nitro-2-[(9H-xanthene-9-carbonylamino)methyl]phenolate?
4-nitro-2-[(9H-xanthene-9-carbonylamino)methyl]phenolate has a molecular weight of 375.36 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-[(9H-xanthene-9-carbonylamino)methyl]phenolate is sourced from PubChem (CID 8699879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).