[(R)-(4-methyl-3-nitrophenyl)-phosphonatomethyl]azanium

C8H10N2O5P- — CID 2445301

IUPAC[(R)-(4-methyl-3-nitrophenyl)-phosphonatomethyl]azanium
SMILESCc1ccc([C@H]([NH3+])P(=O)([O-])[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C8H11N2O5P/c1-5-2-3-6(4-7(5)10(11)12)8(9)16(13,14)15/h2-4,8H,9H2,1H3,(H2,13,14,15)/p-1/t8-/m1/s1
InChIKeyDQYCDZNZYYPHFZ-MRVPVSSYSA-M
MW245.15 g/mol
LogP-0.94
Rot. Bonds3

About [(R)-(4-methyl-3-nitrophenyl)-phosphonatomethyl]azanium

[(R)-(4-methyl-3-nitrophenyl)-phosphonatomethyl]azanium (PubChem CID 2445301) has the molecular formula C8H10N2O5P- and a molecular weight of 245.15 g/mol. Its IUPAC name is [(R)-(4-methyl-3-nitrophenyl)-phosphonatomethyl]azanium.

Molecular Properties

Compound Name[(R)-(4-methyl-3-nitrophenyl)-phosphonatomethyl]azanium
PubChem CID2445301
Molecular FormulaC8H10N2O5P-
Molecular Weight245.15 g/mol
Exact Mass245.03
IUPAC Name[(R)-(4-methyl-3-nitrophenyl)-phosphonatomethyl]azanium
SMILESCc1ccc([C@H]([NH3+])P(=O)([O-])[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C8H11N2O5P/c1-5-2-3-6(4-7(5)10(11)12)8(9)16(13,14)15/h2-4,8H,9H2,1H3,(H2,13,14,15)/p-1/t8-/m1/s1
InChIKeyDQYCDZNZYYPHFZ-MRVPVSSYSA-M
XLogP-0.94
TPSA133.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.15
LogP ≤ 5-0.94
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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

CID 158735382
CID 158735382
4-(difluoromethyl)-1-methyl-2-nitrobenzene
CID 90322221
[amino-(4-methyl-3-nitrophenyl)methyl]phosphonic acid
CID 4830676
(2S)-2-bromo-2-(4-methyl-3-nitrophenyl)acetaldehyde
CID 155124414
(2R)-2-hydroxy-2-(4-methyl-3-nitrophenyl)acetic acid
CID 131420861
(R)-(4-methyl-3-nitrophenyl)-(4-methylphenyl)methanol
CID 100803998
(1R)-2,2,2-trifluoro-1-(4-methyl-3-nitrophenyl)ethanamine
CID 66510281
1,4-dimethyl-2-nitrobenzene
CID 20849377
N-methoxy-1-(4-methyl-3-nitrophenyl)ethanamine
CID 82706496
(S)-cyclopropyl-(4-methyl-3-nitrophenyl)methanamine;hydrochloride
CID 171226525
1-(4-methyl-3-nitrophenyl)-3-sulfanylpropane-1,2-diol
CID 170820355
3-hydroxy-2-methyl-3-(4-methyl-3-nitrophenyl)propanoic acid
CID 91648737

Frequently Asked Questions

What is the IUPAC name of [(R)-(4-methyl-3-nitrophenyl)-phosphonatomethyl]azanium?
The IUPAC name of [(R)-(4-methyl-3-nitrophenyl)-phosphonatomethyl]azanium (CID 2445301) is [(R)-(4-methyl-3-nitrophenyl)-phosphonatomethyl]azanium.
What is the SMILES notation for [(R)-(4-methyl-3-nitrophenyl)-phosphonatomethyl]azanium?
The canonical SMILES for [(R)-(4-methyl-3-nitrophenyl)-phosphonatomethyl]azanium is Cc1ccc([C@H]([NH3+])P(=O)([O-])[O-])cc1[N+](=O)[O-].
What is the InChIKey of [(R)-(4-methyl-3-nitrophenyl)-phosphonatomethyl]azanium?
The InChIKey is DQYCDZNZYYPHFZ-MRVPVSSYSA-M. The full InChI is InChI=1S/C8H11N2O5P/c1-5-2-3-6(4-7(5)10(11)12)8(9)16(13,14)15/h2-4,8H,9H2,1H3,(H2,13,14,15)/p-1/t8-/m1/s1.
What are the key properties of [(R)-(4-methyl-3-nitrophenyl)-phosphonatomethyl]azanium?
[(R)-(4-methyl-3-nitrophenyl)-phosphonatomethyl]azanium has a molecular weight of 245.15 g/mol, XLogP of -0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(R)-(4-methyl-3-nitrophenyl)-phosphonatomethyl]azanium is sourced from PubChem (CID 2445301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).