[amino-(4-methyl-3-nitrophenyl)methyl]phosphonic acid

C8H11N2O5P — CID 4830676

IUPAC[amino-(4-methyl-3-nitrophenyl)methyl]phosphonic acid
SMILESCc1ccc(C(N)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)
InChIKeyDQYCDZNZYYPHFZ-UHFFFAOYSA-N
MW246.16 g/mol
LogP1.04
Rot. Bonds3

About [amino-(4-methyl-3-nitrophenyl)methyl]phosphonic acid

[amino-(4-methyl-3-nitrophenyl)methyl]phosphonic acid (PubChem CID 4830676) has the molecular formula C8H11N2O5P and a molecular weight of 246.16 g/mol. Its IUPAC name is [amino-(4-methyl-3-nitrophenyl)methyl]phosphonic acid.

Molecular Properties

Compound Name[amino-(4-methyl-3-nitrophenyl)methyl]phosphonic acid
PubChem CID4830676
Molecular FormulaC8H11N2O5P
Molecular Weight246.16 g/mol
Exact Mass246.04
IUPAC Name[amino-(4-methyl-3-nitrophenyl)methyl]phosphonic acid
SMILESCc1ccc(C(N)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)
InChIKeyDQYCDZNZYYPHFZ-UHFFFAOYSA-N
XLogP1.04
TPSA126.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.16
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

(1R)-2,2,2-trifluoro-1-(4-methyl-3-nitrophenyl)ethanamine
CID 66510281
[(R)-(4-methyl-3-nitrophenyl)-phosphonatomethyl]azanium
CID 2445301
CID 158735382
CID 158735382
4-(difluoromethyl)-1-methyl-2-nitrobenzene
CID 90322221
3-amino-5-methoxy-1-(4-methyl-3-nitrophenyl)pentan-1-ol
CID 103967393
(2R)-2-hydroxy-2-(4-methyl-3-nitrophenyl)acetic acid
CID 131420861
(R)-(4-methyl-3-nitrophenyl)-(4-methylphenyl)methanol
CID 100803998
(S)-cyclopropyl-(4-methyl-3-nitrophenyl)methanamine;hydrochloride
CID 171226525
3-amino-4-methoxy-1-(4-methyl-3-nitrophenyl)butan-1-ol
CID 112629887
(2S)-2-bromo-2-(4-methyl-3-nitrophenyl)acetaldehyde
CID 155124414
methyl (3R)-3-amino-3-(4-methyl-3-nitrophenyl)propanoate;hydrochloride
CID 171248677
ethyl (3S)-3-amino-2-fluoro-3-(4-methyl-3-nitrophenyl)propanoate;hydrochloride
CID 171248694

Frequently Asked Questions

What is the IUPAC name of [amino-(4-methyl-3-nitrophenyl)methyl]phosphonic acid?
The IUPAC name of [amino-(4-methyl-3-nitrophenyl)methyl]phosphonic acid (CID 4830676) is [amino-(4-methyl-3-nitrophenyl)methyl]phosphonic acid.
What is the SMILES notation for [amino-(4-methyl-3-nitrophenyl)methyl]phosphonic acid?
The canonical SMILES for [amino-(4-methyl-3-nitrophenyl)methyl]phosphonic acid is Cc1ccc(C(N)P(=O)(O)O)cc1[N+](=O)[O-].
What is the InChIKey of [amino-(4-methyl-3-nitrophenyl)methyl]phosphonic acid?
The InChIKey is DQYCDZNZYYPHFZ-UHFFFAOYSA-N. 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).
What are the key properties of [amino-(4-methyl-3-nitrophenyl)methyl]phosphonic acid?
[amino-(4-methyl-3-nitrophenyl)methyl]phosphonic acid has a molecular weight of 246.16 g/mol, XLogP of 1.04, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-(4-methyl-3-nitrophenyl)methyl]phosphonic acid is sourced from PubChem (CID 4830676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).