[3-nitro-4-(oxan-4-ylmethylamino)phenyl]carbamic acid

C13H17N3O5 — CID 68840729

IUPAC[3-nitro-4-(oxan-4-ylmethylamino)phenyl]carbamic acid
SMILESO=C(O)Nc1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O5/c17-13(18)15-10-1-2-11(12(7-10)16(19)20)14-8-9-3-5-21-6-4-9/h1-2,7,9,14-15H,3-6,8H2,(H,17,18)
InChIKeyLDWYYBKCBCKLOR-UHFFFAOYSA-N
MW295.30 g/mol
LogP2.52
Rot. Bonds5

About [3-nitro-4-(oxan-4-ylmethylamino)phenyl]carbamic acid

[3-nitro-4-(oxan-4-ylmethylamino)phenyl]carbamic acid (PubChem CID 68840729) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is [3-nitro-4-(oxan-4-ylmethylamino)phenyl]carbamic acid.

Molecular Properties

Compound Name[3-nitro-4-(oxan-4-ylmethylamino)phenyl]carbamic acid
PubChem CID68840729
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name[3-nitro-4-(oxan-4-ylmethylamino)phenyl]carbamic acid
SMILESO=C(O)Nc1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O5/c17-13(18)15-10-1-2-11(12(7-10)16(19)20)14-8-9-3-5-21-6-4-9/h1-2,7,9,14-15H,3-6,8H2,(H,17,18)
InChIKeyLDWYYBKCBCKLOR-UHFFFAOYSA-N
XLogP2.52
TPSA113.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 52.52
H-Bond Donors ≤ 53
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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Related Compounds

4-bromo-2-nitro-N-(oxan-4-ylmethyl)aniline
CID 62386169
[3-nitro-4-(oxolan-3-ylmethylamino)phenyl]sulfamic acid
CID 166521477
[4-[[(2R)-1-methylpiperidin-2-yl]methylamino]-3-nitrophenyl]carbamic acid
CID 69260982
4-methylsulfonyl-2-nitro-N-(oxan-4-ylmethyl)aniline
CID 62351026
N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylacetamide
CID 126480776
ethane;S-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]thiohydroxylamine
CID 153397624
[4-nitro-3-(oxan-4-ylmethylamino)phenyl]methanol
CID 134248317
N-[3-amino-4-(oxan-4-ylmethylamino)phenyl]-N-methylacetamide;N-methyl-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]acetamide
CID 157296128
5-chloro-2-nitro-N-(oxan-4-ylmethyl)aniline
CID 62386853
6-nitro-N-(oxan-4-ylmethyl)-1,3-benzodioxol-5-amine
CID 62387210
N-methyl-4-nitro-3-(oxan-4-ylmethylamino)benzamide
CID 82993045
4-[(4-iodo-2-nitroanilino)methyl]cyclohexane-1-carboxylic acid
CID 79526020

Frequently Asked Questions

What is the IUPAC name of [3-nitro-4-(oxan-4-ylmethylamino)phenyl]carbamic acid?
The IUPAC name of [3-nitro-4-(oxan-4-ylmethylamino)phenyl]carbamic acid (CID 68840729) is [3-nitro-4-(oxan-4-ylmethylamino)phenyl]carbamic acid.
What is the SMILES notation for [3-nitro-4-(oxan-4-ylmethylamino)phenyl]carbamic acid?
The canonical SMILES for [3-nitro-4-(oxan-4-ylmethylamino)phenyl]carbamic acid is O=C(O)Nc1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1.
What is the InChIKey of [3-nitro-4-(oxan-4-ylmethylamino)phenyl]carbamic acid?
The InChIKey is LDWYYBKCBCKLOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c17-13(18)15-10-1-2-11(12(7-10)16(19)20)14-8-9-3-5-21-6-4-9/h1-2,7,9,14-15H,3-6,8H2,(H,17,18).
What are the key properties of [3-nitro-4-(oxan-4-ylmethylamino)phenyl]carbamic acid?
[3-nitro-4-(oxan-4-ylmethylamino)phenyl]carbamic acid has a molecular weight of 295.30 g/mol, XLogP of 2.52, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-nitro-4-(oxan-4-ylmethylamino)phenyl]carbamic acid is sourced from PubChem (CID 68840729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).