carbamic acid;(NE)-N-[(3E)-3-hydroxyiminobutan-2-ylidene]hydroxylamine

C5H11N3O4 — CID 175173271

IUPACcarbamic acid;(NE)-N-[(3E)-3-hydroxyiminobutan-2-ylidene]hydroxylamine
SMILESCC(=N\O)/C(C)=N/O.NC(=O)O
InChIInChI=1S/C4H8N2O2.CH3NO2/c1-3(5-7)4(2)6-8;2-1(3)4/h7-8H,1-2H3;2H2,(H,3,4)/b5-3+,6-4+;
InChIKeyXRPWGDQBIUQFAS-WEUBHIEESA-N
MW177.16 g/mol
LogP0.31
Rot. Bonds1

About carbamic acid;(NE)-N-[(3E)-3-hydroxyiminobutan-2-ylidene]hydroxylamine

carbamic acid;(NE)-N-[(3E)-3-hydroxyiminobutan-2-ylidene]hydroxylamine (PubChem CID 175173271) has the molecular formula C5H11N3O4 and a molecular weight of 177.16 g/mol. Its IUPAC name is carbamic acid;(NE)-N-[(3E)-3-hydroxyiminobutan-2-ylidene]hydroxylamine.

Molecular Properties

Compound Namecarbamic acid;(NE)-N-[(3E)-3-hydroxyiminobutan-2-ylidene]hydroxylamine
PubChem CID175173271
Molecular FormulaC5H11N3O4
Molecular Weight177.16 g/mol
Exact Mass177.07
IUPAC Namecarbamic acid;(NE)-N-[(3E)-3-hydroxyiminobutan-2-ylidene]hydroxylamine
SMILESCC(=N\O)/C(C)=N/O.NC(=O)O
InChIInChI=1S/C4H8N2O2.CH3NO2/c1-3(5-7)4(2)6-8;2-1(3)4/h7-8H,1-2H3;2H2,(H,3,4)/b5-3+,6-4+;
InChIKeyXRPWGDQBIUQFAS-WEUBHIEESA-N
XLogP0.31
TPSA128.50 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.16
LogP ≤ 50.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

carbamic acid;N-propan-2-ylidenehydroxylamine
CID 22915581
ethane;(2Z)-2-hydroxyiminopropanamide
CID 143459456
(3-hydroxyiminobutan-2-ylideneamino)urea
CID 137209965
acetic acid;carbamic acid;silane
CID 174514013
2-(3-hydroxyiminobutan-2-ylideneamino)acetic acid
CID 135472003
(4Z)-4-hydroxyimino-3-oxopentanamide
CID 21312506
CID 162046175
CID 162046175
ethanol;(NE)-N-[(3E)-3-hydroxyiminobutan-2-ylidene]hydroxylamine
CID 174673280
carbamic acid;cobalt
CID 87314881
carbamic acid;copper
CID 87387020
carbamic acid;indigane
CID 174683885
acetamide
CID 139024037

Frequently Asked Questions

What is the IUPAC name of carbamic acid;(NE)-N-[(3E)-3-hydroxyiminobutan-2-ylidene]hydroxylamine?
The IUPAC name of carbamic acid;(NE)-N-[(3E)-3-hydroxyiminobutan-2-ylidene]hydroxylamine (CID 175173271) is carbamic acid;(NE)-N-[(3E)-3-hydroxyiminobutan-2-ylidene]hydroxylamine.
What is the SMILES notation for carbamic acid;(NE)-N-[(3E)-3-hydroxyiminobutan-2-ylidene]hydroxylamine?
The canonical SMILES for carbamic acid;(NE)-N-[(3E)-3-hydroxyiminobutan-2-ylidene]hydroxylamine is CC(=N\O)/C(C)=N/O.NC(=O)O.
What is the InChIKey of carbamic acid;(NE)-N-[(3E)-3-hydroxyiminobutan-2-ylidene]hydroxylamine?
The InChIKey is XRPWGDQBIUQFAS-WEUBHIEESA-N. The full InChI is InChI=1S/C4H8N2O2.CH3NO2/c1-3(5-7)4(2)6-8;2-1(3)4/h7-8H,1-2H3;2H2,(H,3,4)/b5-3+,6-4+;.
What are the key properties of carbamic acid;(NE)-N-[(3E)-3-hydroxyiminobutan-2-ylidene]hydroxylamine?
carbamic acid;(NE)-N-[(3E)-3-hydroxyiminobutan-2-ylidene]hydroxylamine has a molecular weight of 177.16 g/mol, XLogP of 0.31, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbamic acid;(NE)-N-[(3E)-3-hydroxyiminobutan-2-ylidene]hydroxylamine is sourced from PubChem (CID 175173271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).